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Unfolding the structure-property relationships of Li_(2)S anchoring on two-dimensional materials with high-throughput calculations and machine learning
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作者 Lujie Jin Hongshuai Wang +2 位作者 Hao Zhao Yujin Ji Youyong Li 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第7期31-39,I0002,共10页
Lithium-sulfur(Li-S)batteries are notable for their high theoretical energy density,but the‘shuttle effect’and the limited conversion kinetics of Li-S species can downgrade their actual performance.An essential stra... Lithium-sulfur(Li-S)batteries are notable for their high theoretical energy density,but the‘shuttle effect’and the limited conversion kinetics of Li-S species can downgrade their actual performance.An essential strategy is to design anchoring materials(AMs)to appropriately adsorb Li-S species.Herein,we propose a new three-procedure protocol,named InfoAd(Informative Adsorption)to evaluate the anchoring of Li_(2)S on two-dimensional(2D)materials and disclose the underlying importance of material features by combining high-throughput calculation workflow and machine learning(ML).In this paradigm,we calculate the anchoring of Li_(2)S on 12552D A_(x)B_(y)(B in the VIA/VIIA group)materials and pick out 44(un)reported nontoxic 2D binary A_(x)B_(y)AMs,in which the importance of the geometric features on the anchoring effect is revealed by ML for the first time.We develop a new Infograph model for crystals to accurately predict whether a material has a moderate binding with Li_(2)S and extend it to all 2D materials.Our InfoAd protocol elucidates the underlying structure-property relationship of Li_(2)S adsorption on 2D materials and provides a general research framework of adsorption-related materials for catalysis and energy/substance storage. 展开更多
关键词 Adsorption Anchoring material Li-S battery Extreme gradient boosting Graph neural network Material geometry Semi-supervised learning
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A Stable Open-Shell Conjugated Diradical Polymer with Ultra-High Photothermal Conversion Efficiency for NIR-Ⅱ Photo-Immunotherapy of Metastatic Tumor 被引量:1
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作者 Yijian Gao Ying Liu +7 位作者 Xiliang Li Hui Wang Yuliang Yang Yu Luo Yingpeng Wan Chun‑sing Lee Shengliang Li Xiao‑Hong Zhang 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第2期1-14,共14页
Massive efforts have been concentrated on the advance of eminent near-infrared(NIR) photothermal materials(PTMs) in the NIR-Ⅱ window(1000–1700 nm), especially organic PTMs because of their intrinsic biological safet... Massive efforts have been concentrated on the advance of eminent near-infrared(NIR) photothermal materials(PTMs) in the NIR-Ⅱ window(1000–1700 nm), especially organic PTMs because of their intrinsic biological safety compared with inorganic PTMs. However, so far, only a few NIR-Ⅱresponsive organic PTMs was explored, and their photothermal conversion efficiencies(PCEs) still remain relatively low. Herein, donor–acceptor conjugated diradical polymers with open-shell characteristics are explored for synergistically photothermal immunotherapy of metastatic tumors in the NIR-Ⅱ window. By employing side-chain regulation, the conjugated diradical polymer TTB-2 with obvious NIR-Ⅱ absorption was developed, and its nanoparticles realize a record-breaking PCE of 87.7% upon NIR-Ⅱ light illustration. In vitro and in vivo experiments demonstrate that TTB-2 nanoparticles show good tumor photoablation with navigation of photoacoustic imaging in the NIR-Ⅱ window, without any side-effect. Moreover, by combining with PD-1 antibody,the pulmonary metastasis of breast cancer is high-effectively prevented by the efficient photo-immunity effect. Thus, this study explores superior PTMs for cancer metastasis theranostics in the NIR-Ⅱ window, offering a new horizon in developing radical-characteristic NIR-Ⅱ photothermal materials. 展开更多
关键词 NIR-Ⅱconjugated polymer PHOTOTHERMAL RADICAL Nanoparticles Cancer therapy
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Room-temperature synthesis of full-component APbX_(3)perovskite nanocrystal inks for optoelectronic applications
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作者 Xinyu Zhao Du Li +4 位作者 Xuliang Zhang Hehe Huang Chenyu Zhao Wanli Ma Jianyu Yuan 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第5期87-94,共8页
Lead halide perovskite nanocrystals(PNCs)have received great research interests due to their excellent optoelectronic properties.However,high temperature,inert gas protection and insulating long-chain ligands are used... Lead halide perovskite nanocrystals(PNCs)have received great research interests due to their excellent optoelectronic properties.However,high temperature,inert gas protection and insulating long-chain ligands are used during the conventional hot-injection synthesis of PNCs,which limits their practical applications.In this work,we first develop a simple and scalable polar-solvent-free method for the preparation of full-component APbX_(3)(A=Cs,methylammonium(MA),formamidinium(FA),X=Cl,Br,I)PNCs under ambient condition.Through an exothermic reaction between butylamine(BA)and propionic acid(PA)short ligands,the PbX_(2) precursors could be well dissolved without use of any polar solvent.Meanwhile,the relatively lower growth rate of PNCs in our room-temperature reaction enables us to modulate the synthetic procedure to enhance the scalability(40-fold)and achieve large-scale synthesis.The resultant short ligands passivated PNC inks are compatible with varying solution depositing technique like spray coating for large-area film.Finally,we showcase that adopting the as-prepared MAPbI_(3) PNC inks,a self-powered photodetector is fabricated and shows a high photoresponsivity.These results demonstrate that our ambient-condition synthetic approach can accelerate the preparation of tunable and ready-to-use PNCs towards commercial optoelectronic applications. 展开更多
关键词 Room-temperaturesynthesis Perovskite nanocrystals Short-chainligands Large-scale PHOTODETECTOR
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Biphase-to-monophase structure evolution of Na_(0.766+x)Li_(x)Ni_(0.33-x)Mn_(0.5)Fe_(0.1)Ti_(0.07)O_(2) toward ultradurable Na-ion batteries
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作者 Mengting Liu Zhiwei Cheng +10 位作者 Xu Zhu Haojie Dong Tianran Yan Liang Zhang Lu Zheng Hu-Rong Yao Xian-Zuo Wang Lianzheng Yu Bing Xiao Yao Xiao Peng-Fei Wang 《Carbon Energy》 SCIE EI CAS CSCD 2024年第9期66-79,共14页
Layered composite oxide materials with O3/P2 biphasic crystallographic structure typically demonstrate a combination of high capacities of the O3 phase and high operation voltages of the P2 phase.However,their practic... Layered composite oxide materials with O3/P2 biphasic crystallographic structure typically demonstrate a combination of high capacities of the O3 phase and high operation voltages of the P2 phase.However,their practical applications are seriously obstructed by difficulties in thermodynamic phase regulation,complicated electrochemical phase transition,and unsatisfactory cycling life.Herein,we propose an efficient structural evolution strategy from biphase to monophase of Na_(0.766+x)Li_(x)Ni_(0.33-x)Mn_(0.5)Fe_(0.1)Ti_(0.07)O_(2) through Li+substitution.The role of Li+substitution not only simplifies the unfavorable phase transition by altering the local coordination of transition metal(TM)cations but also stabilizes the cathode–electrolyte interphase to prevent the degradation of TM cations during battery cycling.As a result,the thermodynamically robust O_(3)-Na_(0.826)Li_(0.06)Ni_(0.27)Mn_(0.5)Fe_(0.1)Ti_(0.07)O_(2) cathode delivers a high capacity of 139.4 mAh g^(-1) at 0.1 C and shows prolonged cycling life at high rates,with capacity retention of 81.6%at 5 C over 500 cycles.This work establishes a solid relationship between the thermodynamic structure evolution and electrochemistry of layered cathode materials,contributing to the development of long-life sodium-ion batteries. 展开更多
关键词 ELECTROCHEMISTRY Li+substitution Na-ion batteries O_(3)phase phase transition
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Recent Advances in Fibrous Materials for Hydroelectricity Generation
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作者 Can Ge Duo Xu +10 位作者 Xiao Feng Xing Yang Zheheng Song Yuhang Song Jingyu Chen Yingcun Liu Chong Gao Yong Du Zhe Sun Weilin Xu Jian Fang 《Nano-Micro Letters》 SCIE EI CAS 2025年第2期109-133,共25页
Depleting fossil energy sources and conventional polluting power generation pose a threat to sustainable development.Hydroelectricity generation from ubiquitous and spontaneous phase transitions between liquid and gas... Depleting fossil energy sources and conventional polluting power generation pose a threat to sustainable development.Hydroelectricity generation from ubiquitous and spontaneous phase transitions between liquid and gaseous water has been considered a promising strategy for mitigating the energy crisis.Fibrous materials with unique flexibility,processability,multifunctionality,and practicability have been widely applied for fibrous materials-based hydroelectricity generation(FHG).In this review,the power generation mechanisms,design principles,and electricity enhancement factors of FHG are first introduced.Then,the fabrication strategies and characteristics of varied constructions including 1D fiber,1D yarn,2D fabric,2D membrane,3D fibrous framework,and 3D fibrous gel are demonstrated.Afterward,the advanced functions of FHG during water harvesting,proton dissociation,ion separation,and charge accumulation processes are analyzed in detail.Moreover,the potential applications including power supply,energy storage,electrical sensor,and information expression are also discussed.Finally,some existing challenges are considered and prospects for future development are sincerely proposed. 展开更多
关键词 HYDROELECTRICITY Fibrous material Streaming potential Ion diffusion
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Tuning the electronic structure of a metal-organic framework for an efficient oxygen evolution reaction by introducing minor atomically dispersed ruthenium 被引量:2
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作者 Yuwen Li Yuhang Wu +5 位作者 Tongtong Li Mengting Lu Yi Chen Yuanjing Cui Junkuo Gao Guodong Qian 《Carbon Energy》 SCIE CSCD 2023年第2期61-71,共11页
The establishment of efficient oxygen evolution electrocatalysts is of great value but also challenging.Herein,a durable metal–organic framework(MOF)with minor atomically dispersed ruthenium and an optimized electron... The establishment of efficient oxygen evolution electrocatalysts is of great value but also challenging.Herein,a durable metal–organic framework(MOF)with minor atomically dispersed ruthenium and an optimized electronic structure is constructed as an efficient electrocatalyst.Significantly,the obtained NiRu_(0.08)-MOF with doping Ru only needs an overpotential of 187 mV at 10 mA cm^(-2) with a Tafel slop of 40 mV dec^(-1) in 0.1M KOH for the oxygen evolution reaction,and can work continuously for more than 300 h.Ultrahigh Ru mass activity is achieved,reaching 56.7 Ag^(-1)_(Ru) at an overpotential of 200 mV,which is 36 times higher than that of commercial RuO_(2).X-ray adsorption spectroscopy and density function theory calculations reveal that atomically dispersed ruthenium on metal sites in MOFs is expected to optimize the electronic structure of nickel sites,thus improving the conductivity of the catalyst and optimizing the adsorption energy of intermediates,resulting in significant optimization of electrocatalytic performance.This study could provide a new avenue for the design of efficient and stable MOF electrocatalysts. 展开更多
关键词 ELECTROCATALYSIS electronic structure metal-organic framework oxygen evolution reaction
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Improving the UV-light stability of silicon heterojunction solar cells through plasmon-enhanced luminescence downshifting of YVO_(4):Eu^(3+),Bi^(3+)nanophosphors decorated with Ag nanoparticles 被引量:1
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作者 Cheng-Kun Wu Shuai Zou +6 位作者 Chen-Wei Peng Si-Wei Gu Meng-Fei Ni Yu-Lian Zeng Hua Sun Xiao-Hong Zhang Xiao-Dong Su 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第6期212-220,I0007,共10页
The ultraviolet(UV)light stability of silicon heterojunction(SHJ)solar cells should be addressed before large-scale production and applications.Introducing downshifting(DS)nanophosphors on top of solar cells that can ... The ultraviolet(UV)light stability of silicon heterojunction(SHJ)solar cells should be addressed before large-scale production and applications.Introducing downshifting(DS)nanophosphors on top of solar cells that can convert UV light to visible light may reduce UV-induced degradation(UVID)without sacrificing the power conversion efficiency(PCE).Herein,a novel composite DS nanomaterial composed of YVO_(4):Eu^(3+),Bi^(3+)nanoparticles(NPs)and AgNPs was synthesized and introduced onto the incident light side of industrial SHJ solar cells to achieve UV shielding.The YVO_(4):Eu^(3+),Bi^(3+)NPs and Ag NPs were synthesized via a sol-gel method and a wet chemical reduction method,respectively.Then,a composite structure of the YVO_(4):Eu^(3+),Bi^(3+)NPs decorated with Ag NPs was synthesized by an ultrasonic method.The emission intensities of the YVO_(4):Eu^(3+),Bi^(3+)nanophosphors were significantly enhanced upon decoration with an appropriate amount of~20 nm Ag NPs due to the localized surface plasmon resonance(LSPR)effect.Upon the introduction of LSPR-enhanced downshifting,the SHJ solar cells exhibited an~0.54%relative decrease in PCE degradation under UV irradiation with a cumulative dose of 45 k W h compared to their counterparts,suggesting excellent potential for application in UV-light stability enhancement of solar cells or modules. 展开更多
关键词 Downshifting Silver nanoparticles Localized surface plasmon resonance UV-light stability Silicon heterojunction solar cells
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Density Functional Theory Study on the First Hyperpolarizabilities of Mono-and Bimetal Ir(Ⅰ)/Rh(Ⅰ)2,2'-Bidipyrrins Complexes
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作者 JING Li-Xue WANG Li +2 位作者 CHEN Zhen-Zhen CHEN He QIU Yong-Qing 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第6期877-885,共9页
Metal complexes with excellent nonlinear optical(NLO) properties have attracted considerable attention. The geometry structure, electronic spectra and NLO properties of 2,2?-bidipyrrins(L) and mono-and bimetal Ir... Metal complexes with excellent nonlinear optical(NLO) properties have attracted considerable attention. The geometry structure, electronic spectra and NLO properties of 2,2?-bidipyrrins(L) and mono-and bimetal Ir(I)/Rh(I)–L complexes have been investigated by density functional theory method. Our calculations revealed that L with planar configuration shows the largest first hyperpolarizability value, which is 2.2 to 5.5 times larger than that of others. It is attributed to the single direction of intramolecular charge transfer. When metal ions were embedded in ligands, the first hyperpolarizability values of mono-and bimetal Ir/Rh(I)–L complexes were smaller than that of L, and that of bimetal Ir/Rh(I)–L complexes were smaller than the corresponding monometallic Ir/Rh(I)–L. This is caused by the intramolecular charge transfer from multiple directions as well as the amount of charge transfer. On the other hand, on increasing the number of metal ions, the charge transfer in the opposite direction cancels each other more obviously. Our work would provide some theoretical reference for the second-order NLO responses of mono-and bimetal complexes. 展开更多
关键词 Ir(I)/Rh(I) complexes DFT second-order NLO response charge-transfer
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Modulating surface oxygen species via facet engineering for efficient conversion of nitrate to ammonia 被引量:1
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作者 Wenye Zhong Zhiheng Gong +4 位作者 Zuyun He Nian Zhang Xiongwu Kang Xianwen Mao Yan Chen 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第3期211-221,I0007,共12页
Electrochemical reduction of nitrate,a common pollutant in aquatic environment,to valuable ammonia(NO3-RR) using renewably-sourced electricity has attracted widespread interests,with past efforts mainly focused on des... Electrochemical reduction of nitrate,a common pollutant in aquatic environment,to valuable ammonia(NO3-RR) using renewably-sourced electricity has attracted widespread interests,with past efforts mainly focused on designing electrocatalysts with high activity and selectivity.The detailed correlation between catalyst properties and NO3-RR kinetics,nevertheless,is still not fully understood.In this work,we modulate the surface oxygen species of Cu_(2)O via facet engineering,and systematically study the impact of these oxygen species on the NO_(3)^(-)RR activity.Combining advanced spectroscopic techniques,densi ty fu n ctional theory calculations and molecular dynamics simulations,we find that while oxygen vacancies on Cu_(2)O(111) surface promote the adsorption of reactants and reaction intermediates,hydroxyl groups effectively inhibit the side reaction of hydrogen evolution and facilitate the hydrogenation process of NO3-RR.These two effects work in concert to render Cu_(2)O(111) facet the highest NO3-RR activity relative to those from other facets.Our study provides critical insights into the synergistic effect of exposed facets and surface oxygen species on heterogeneous catalysis,and offers a generalizable,facet engineeringbased strategy for improving the performance of a variety of electrocatalysts important for renewable energy conversion. 展开更多
关键词 Facet engineering Oxygen vacancy Hydroxyl group Electrochemical nitrate reduction AMMONIA
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Two-dimensional silicon nanomaterials for optoelectronics
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作者 Xuebiao Deng Huai Chen Zhenyu Yang 《Journal of Semiconductors》 EI CAS CSCD 2023年第4期15-29,共15页
Silicon nanomaterials have been of immense interest in the last few decades due to their remarkable optoelectronic responses,elemental abundance,and higher biocompatibility.Two-dimensional silicon is one of the new al... Silicon nanomaterials have been of immense interest in the last few decades due to their remarkable optoelectronic responses,elemental abundance,and higher biocompatibility.Two-dimensional silicon is one of the new allotropes of silicon and has many compelling properties such as quantum-confined photoluminescence,high charge carrier mobilities,anisotropic electronic and magnetic response,and non-linear optical properties.This review summarizes the recent advances in the synthesis of two-dimensional silicon nanomaterials with a range of structures(silicene,silicane,and multilayered silicon),surface ligand engineering,and corresponding optoelectronic applications. 展开更多
关键词 two-dimensionality SILICON NANOMATERIALS SYNTHESIS surface engineering OPTOELECTRONICS
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Manufacturing N,O-carboxymethyl chitosan-reduced graphene oxide under freeze-dying for performance improvement of Li-S battery
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作者 Zhibin Jiang Lujie Jin +8 位作者 Xiying Jian Jinxia Huang Hongshuai Wang Binhong Wu Kang Wang Ling Chen Youyong Li Xiang Liu Weishan Li 《International Journal of Extreme Manufacturing》 SCIE EI CAS CSCD 2023年第1期282-305,共24页
Lithium-sulfur(Li-S) batteries can provide far higher energy density than currently commercialized lithium ion batteries, but challenges remain before it they are used in practice.One of the challenges is the shuttle ... Lithium-sulfur(Li-S) batteries can provide far higher energy density than currently commercialized lithium ion batteries, but challenges remain before it they are used in practice.One of the challenges is the shuttle effect that originates from soluble intermediates, like lithium polysulfides. To address this issue, we report a novel laminar composite, N,O-carboxymethyl chitosan-reduced graphene oxide(CC-rGO), which is manufactured via the self-assembly of CC onto GO and subsequent reduction of GO under an extreme condition of 1 Pa and-50°C. The synthesized laminar CC-rGO composite is mixed with acetylene black(AB) and coated on a commercial polypropylene(PP) membrane, resulting in a separator(CC-rGO/AB/PP) that can not only completely suppress the polysulfides penetration, but also can accelerate the lithium ion transportation, providing a Li-S battery with excellent cyclic stability and rate capability. As confirmed by theoretic simulations, this unique feature of CC-rGO is attributed to its strong repulsive interaction to polysulfide anions and its benefit for fast lithium ion transportation through the paths paved by the heteroatoms in CC. 展开更多
关键词 composite manufacturing N O-carboxymethyl chitosan reduced graphene oxide SEPARATOR lithium-sulfur battery
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Dynamic Spacer Installation of Multifunctionalities into Metal-Organic Frameworks for Spontaneous One-Step Ethylene Purification from a Ternary C_(2)-Hydrocarbons Mixture
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作者 Yang-Yang Xiong Cheng-Xia Chen +4 位作者 Tony Pham Zhang-Wen Wei Katherine A.Forrest Mei Pan Cheng-Yong Su 《CCS Chemistry》 CSCD 2024年第1期241-254,共14页
Simultaneous ethane and acetylene removal from a C_(2)-gases mixture(C_(2)H_(6),C_(2)H_(4),and C_(2)H_(2))through a one-step separation process for ethylene purification is of great importance yet challenging in petro... Simultaneous ethane and acetylene removal from a C_(2)-gases mixture(C_(2)H_(6),C_(2)H_(4),and C_(2)H_(2))through a one-step separation process for ethylene purification is of great importance yet challenging in petrochemical industry,owing to their similar molecule sizes and physical properties.Herein,a series of multifunctionalized metal–organic frameworks(MOFs),LIFM-XYY-1∼8(LIFM stands for Lehn Institute of Functional Materials,and XYY are the initials of the first author),are constructed via a dynamic spacer installation(DSI)approach to optimize the pore-nanospaces for efficient C_(2)H_(4) isolation from the ternary C_(2)-gases mixture.Installation of variable organic-spacers into the prototypical MOFs,LIFM-28 or PCN-700,results in dramatically improved pore volume/surface area,contracted pore size,and functionalized pore surface,which in turn bring out high C_(2)-gases uptake capacities,enhanced C_(2)H_(6) and C_(2)H_(2) adsorption selectivities over C_(2)H_(4),and fast adsorption kinetics,providing an effective strategy to achieve delicate trade-off among these indexes for adequate separation performance.Specifically,optimized LIFM-XYY-7 presents four-times C_(2)H_(6) and C_(2)H_(2) adsorption capacities than proto-PCN-700.Dynamic breakthrough experiments reveal that poly-grade C_(2)H_(4)(>99.9%)can be obtained from binary or ternary C_(2)-hydrocarbon mixtures through a single separation process.Combined with themolecular simulations,this work demonstrates a promising protocol of porenanospace engineering via multi-functional optimization by the DSI approach to screen out MOFs for a formidable task. 展开更多
关键词 metal-organic frameworks dynamic spacer installation C_(2)H_(6)/C_(2)H_(2)/C_(2)H_(4)gases separation pore nanospace engineering multi-functional optimization
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Achieving structurally stable O3-type layered oxide cathodes through site-specific cation-anion co-substitution for sodium-ion batteries
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作者 Yihao Shen Chen Cheng +5 位作者 Xiao Xia Lei Wang Xi Zhou Pan Zeng Jianrong Zeng Liang Zhang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第6期411-418,I0011,共9页
O3-type layered oxides have garnered great attention as cathode materials for sodium-ion batteries because of their abundant reserves and high theoretical capacity.However,challenges persist in the form of uncontrolla... O3-type layered oxides have garnered great attention as cathode materials for sodium-ion batteries because of their abundant reserves and high theoretical capacity.However,challenges persist in the form of uncontrollable phase transitions and intricate Na^(+)diffusion pathways during cycling,resulting in compromised structural stability and reduced capacity over cycles.This study introduces a special approach employing site-specific Ca/F co-substitution within the layered structure of O_(3)-NaNi_(0.5)Mn_(0.5)O_(2) to effectively address these issues.Herein,the strategically site-specific doping of Ca into Na sites and F into O sites not only expands the Na^(+)diffusion pathways but also orchestrates a mild phase transition by suppressing the Na^(+)/vacancy ordering and providing strong metal-oxygen bonding strength,respectively.The as-synthesized Na_(0.95)Ca_(0.05)Ni_(0.5)Mn_(0.5)O_(1.95)F_(0.05)(NNMO-CaF)exhibits a mild O3→O3+O'3→P3 phase transition with minimized interlayer distance variation,leading to enhanced structural integrity and stability over extended cycles.As a result,NNMO-CaF delivers a high specific capacity of 119.5 mA h g^(-1)at a current density of 120 mA g^(-1)with a capacity retention of 87.1%after 100 cycles.This study presents a promising strategy to mitigate the challenges posed by multiple phase transitions and augment Na^(+)diffusion kinetics,thus paving the way for high-performance layered cathode materials in sodium-ion batteries. 展开更多
关键词 Sodium-ion batteries O3-type layered oxides Site-specific co-doping Phase transition
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Simultaneous acceleration of sulfur reduction and oxidation on bifunctional electrocatalytic electrodes for quasi-solid-state Zn–S batteries
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作者 Mingli Wang Hong Zhang +5 位作者 Tianhang Ding Fangjun Wu Lin Fu Bin Song Pengfei Cao Ke Lu 《Science China Chemistry》 SCIE EI CAS CSCD 2024年第5期1531-1538,共8页
The incomplete sulfur reduction and high ZnS re-oxidation energy barrier along with severe side reactions during the battery cycling compromise the practical application of Zn–S electrochemistry. Herein, a bifunction... The incomplete sulfur reduction and high ZnS re-oxidation energy barrier along with severe side reactions during the battery cycling compromise the practical application of Zn–S electrochemistry. Herein, a bifunctional electrocatalytic sulfur matrix that simultaneously accelerates the sulfur reduction and ZnS oxidation is proposed to realize a highly-efficient Zn–S cell. It is revealed that the N-heteroatom hotspots are more favorable for facilitating the conversion of S to ZnS while the CoO nanocrystal substantially lowers the ZnS activation energy barrier thereby suppressing the formation of disproportionation species(e.g.,SO_(4)^(2-)) and accumulation of inactive ZnS. Accordingly, the Co O anchored on the N-doped carbon-supported sulfur cathode delivers a high Zn^(2+)storage capacity of 1,172 m Ahg^(-1)and outstanding cycling stability with a capacity retention of 71.6% after500 cycles with a high average Coulombic efficiency of 97.8%. Simultaneously, the stable cycling of solid-state Zn–S pouch cells with an energy density of 585 Whkg^(-1)sulfuris also demonstrated. Moreover, the postmortem analysis reveals that the degradation of Zn–S cells is mainly attributed to the limited reversibility of Zn anodes rather than the ZnS decomposition and/or accumulation. The approach to the bidirectional catalysis manipulated the sulfur redox provides a new perspective to realize the theoretical potentials of Zn–S cells. 展开更多
关键词 Zn–S battery bifunctional catalysts solid-state battery sulfur redox degradation mechanism
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Atomically dispersed Fe sites on hierarchically porous carbon nanoplates for oxygen reduction reaction
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作者 Ruixue Zheng Qinglei Meng +9 位作者 Hao Zhang Teng Li Di Yang Li Zhang Xiaolong Jia Changpeng Liu Jianbing Zhu Xiaozheng Duan Meiling Xiao Wei Xing 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第3期7-15,I0002,共10页
Developing cost-effective,robust and stable non-precious metal catalysts for oxygen reduction reaction(ORR) is of paramount importance for electrochemical energy conversion devices such as fuel cells and metal-air bat... Developing cost-effective,robust and stable non-precious metal catalysts for oxygen reduction reaction(ORR) is of paramount importance for electrochemical energy conversion devices such as fuel cells and metal-air batteries.Although Fe-N-C single atom catalysts(SACs) have been hailed as the most promising candidate due to the optimal binding strength of ORR intermediates on the Fe-N_(4) sites,they suffer from serious mass transport limitations as microporous templates/substrates,i.e.,zeolitic imidazolate frameworks(ZIFs),are usually employed to host the active sites.Motivated by this challenge,we herein develop a hydrogen-bonded organic framework(HOF)-assisted pyrolysis strategy to construct hierarchical micro/mesoporous carbon nanoplates for the deposition of atomically dispersed Fe-N_(4) sites.Such a design is accomplished by employing HOF nanoplates assembled from 2-aminoterephthalic acid(NH_(2)-BDC) and p-phenylenediamine(PDA) as both soft templates and C,N precursors.Benefitting from the structural merits inherited from HOF templates,the optimized catalyst(denoted as Fe-N-C SAC-950) displays outstanding ORR activity with a high half-wave potential of 0.895 V(vs.reversible hydrogen electrode(RHE)) and a small overpotential of 356 mV at 10 mA cm^(-2) for the oxygen evolution reaction(OER).More excitingly,its application potential is further verified by delivering superb rechargeability and cycling stability with a nearly unfading charge-discharge gap of 0.72 V after 160 h.Molecular dynamics(MD) simulations reveal that micro/mesoporous structure is conducive to the rapid mass transfer of O_(2),thus enhancing the ORR performance.In situ Raman results further indicate that the conversion of O_(2) to~*O_(2)-the rate-determining step(RDS) for Fe-N-C SAC-950.This work will provide a versatile strategy to construct single atom catalysts with desirable catalytic properties. 展开更多
关键词 Fe single atom catalysts Oxygen reduction reaction Mesoporous structure Active sites Zinc-air battery
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Theoretical Studies on Reaction Mechanisms of HNCS with NH(X^3Σ) 被引量:8
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作者 LIU Peng-jun ZHANG Lian-hua +2 位作者 SUN Hao CHANG Ying-fei WANG Rong-shun 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2006年第5期635-638,共4页
The reaction mechanisms of HNCS with NH(X^3∑ ) were theoretically investigated. The minimum energy paths (MEP) of the reaction were calculated by using the density functional theory(DFT) at the B3LYP/6-311 + ... The reaction mechanisms of HNCS with NH(X^3∑ ) were theoretically investigated. The minimum energy paths (MEP) of the reaction were calculated by using the density functional theory(DFT) at the B3LYP/6-311 + + G^** level. The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies, and the zeropoint energies(ZPE) of all the species were calculated. The single-point energies along the MEP were further refined at the QCISD(T)/6-311 + + G^* * level. It was found that the mechanisms of the HNCS + NH(X^3∑) reaction involve two channels producing the HNC + HNS and the N2H2 + CS products. Channel 1 plays a dominant role and the HNC + HNS are the main preduets. The reaction is exothermie. 展开更多
关键词 HNCS NH(X^3∑) Reaction mechanism Density functional theory(DFT)
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Luminescent properties of Ca_2SiO_4:Eu^(3+) red phosphor for trichromatic white light emitting diodes 被引量:7
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作者 余泉茂 刘玉峰 +3 位作者 吴珊 吕兴栋 黄新阳 李小侠 《Journal of Rare Earths》 SCIE EI CAS CSCD 2008年第6期783-786,共4页
The luminescent properties of Eu^3+doped Ca2SiO4 red phosphors synthesized by the flux fusion reaction method were investigated. It was found that the excitation spectrum included two regions: the weak excitation ba... The luminescent properties of Eu^3+doped Ca2SiO4 red phosphors synthesized by the flux fusion reaction method were investigated. It was found that the excitation spectrum included two regions: the weak excitation band below 325 nm and strong narrow peaks above 325 nm. The main peak of the excitation band was located at 400 nm. The peaks located at 290 nm were assigned to the combination of the charge transfer transition of O-Eu, peaks above 325 nm (325, 385, 400, 470, 511, and 539 nm) were assigned to the f-f transitions of Eu^3+. The emission spectrum was dominated by the red peak located at 612 nm due to the electric dipole transition of ^5D0-^7F2. In addition, the effects of the Eu^3+ content and charge compensators of Li^+, Na^+, K^+, and Cl^- ions on the emission intensity were investigated. The experiment results suggested that the strongest emission was obtained when the concentration of the Eu^3+ ions was 0.3 mol^-1, and Li^+ ions gave the best improvement to enhance the emission intensity. Ca2SiO4:Eu^3+, Li^+ was thus suitable for low-cost trichromatic white light emitting diodes (WLED) based on UV InGaN chip. 展开更多
关键词 Ca2SiO4:Eu^3+ red phosphor WLED luminescent property rare earths
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Bi nanoparticles in situ encapsulated by carbon film as high-performance anode materials for Li-ion batteries 被引量:4
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作者 Jun Yang Jiahui Xian +2 位作者 Qinglin Liu Yamei Sun Guangqin Li 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2022年第6期524-530,I0015,共8页
Bismuth (Bi) has indeed inspired great interests in lithium-ion batteries (LIBs) due to the high capacity,but was still limited by the low electrical conductivity and large volume variation.Herein,a composite material... Bismuth (Bi) has indeed inspired great interests in lithium-ion batteries (LIBs) due to the high capacity,but was still limited by the low electrical conductivity and large volume variation.Herein,a composite material based on Bi nanoparticles in situ encapsulated by carbon film (Bi@CF) is prepared successfully through a facile metal–organic framework (MOF)-engaged approach.As anode materials for LIBs,the Bi@CF composites achieved high reversible capacities of 705 and 538 mAh g^(-1)at 0.2 and 0.5 A g^(-1) after200 cycles,and long cycling performance with a stable capacity of 306 mAh g^(-1)at 1.0 A g^(-1) even after 900 cycles.In situ X-ray diffraction (XRD) measurements clearly revealed the conversion between Bi and Li_(3)Bi during the alloying/dealloying process,confirming the good electrochemical reversibility of Bi@CF for Li-storage.The reaction kinetics of this Bi@CF composite was further studied by galvanostatic intermittent titration technique (GITT).This work may provide an inspiration for the elaborate design and facile preparation of alloy-type anode materials for high-performance rechargeable batteries. 展开更多
关键词 Bi nanoparticles Carbon film Anode materials Lithium-ion batteries In situ XRD
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Luminescence properties of red-emitting Ca_2Al_2SiO_7:Eu^(3+) nanoparticles prepared by sol-gel method 被引量:4
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作者 CAI Jinjun PAN Huanhuan WANG Yi 《Rare Metals》 SCIE EI CAS CSCD 2011年第4期374-380,共7页
A series of red-emitting Ca2_xA12SiOT:xEu^3+ (x = 1 mol.%-10 tool.%) phosphors were synthesized by the sol-gel method. The effects of annealing temperature and doping concentration on the crystal structure and lum... A series of red-emitting Ca2_xA12SiOT:xEu^3+ (x = 1 mol.%-10 tool.%) phosphors were synthesized by the sol-gel method. The effects of annealing temperature and doping concentration on the crystal structure and luminescence properties of Ca2A12SiO7:Eu^3+ phosphors were investigated. X-ray diffraction (XRD) profiles showed that all peaks could be attributed to the tetragonal Ca2A12SiO7 phase when the sample was annealed at 1000℃. Scanning electron microscopy (SEM) micrographs indicate that the phosphors have an irregularly rounded mor- phology with particles of about 200 nm. Excitation spectra showed that the strong broad band at around 258 nm and weak sharp lines in 350-490 nm were attributed to the charge transfer band of Eu^3+-O^2- and f-f transitions within the 4f^6 configuration of Eu^3+ ions, respectively. Emission spectra implied that the red luminescence could be attributed to the transitions from the ^5D0 excited level to the 7Fj (J = 0, 1, 2, 3, 4) levels of Eu3+ions with the main electric dipole transition ^5D0→^7F2 (618 and 620 nm), and Eu^3+ ions prefer to occupy a lower symmetry site in the crystal lattice. Moreover, the photoluminescence (PL) intensity was strongly dependent on both the sintering temperature and doping concentration, and the highest PL intensity was observed at an Eu^3+ concentration x = 7 mol.% after annealing at ll00℃. The obtained Ca2A12SiO7:Eu^+3+ phosphor may have potential application for the red lamp phosphor. 展开更多
关键词 optical materials red phosphor sol-gel method PHOTOLUMINESCENCE SILICATES
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Recent progress in electronic modulation of electrocatalysts for high-efficient polysulfide conversion of Li-S batteries 被引量:4
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作者 Pan Zeng Cheng Yuan +3 位作者 Genlin Liu Jiechang Gao Yanguang Li Liang Zhang 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2022年第12期2946-2965,共20页
With the merits of high energy density,environmental friendliness,and cost effectiveness,lithium-sulfur(Li-S)batteries are considered as one of the most promising next-generation electrochemical storage systems.Howeve... With the merits of high energy density,environmental friendliness,and cost effectiveness,lithium-sulfur(Li-S)batteries are considered as one of the most promising next-generation electrochemical storage systems.However,the notorious polysulfide shuttle effect,which results in low active material utilization and serious capacity fading,severely impedes the practical application of Li-S batteries.Utilizing various electrocatalysts to improve the polysulfide redox kinetics has recently emerged as a promising strategy to address the shuttle effect.Specially,the electronic structure of the electrocatalysts plays a decisive role in determining the catalytic activity to facilitate the polysulfide conversion.Therefore,reasonably modulating the electronic structure of electrocatalysts is of paramount significance for improving the electrochemical performance of Li-S batteries.Herein,a comprehensive overview of the fascinating strategies to tailor the electronic structure of electrocatalysts for Li-S batteries is presented,including but not limited to vacancy engineering,heteroatom doping,single atom doping,band regulation,alloying,and heterostructure engineering.The future perspectives and challenges are also proposed for designing high-efficient electrocatalysts to construct high-energy-density and long-lifetime Li-S batteries. 展开更多
关键词 Lithium-sulfur batteries Catalytic effect Electronic modification Shuttle effect Redox kinetics
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