Magnesium-ion batteries(MIBs)have attracted extensive attention due to their high theoretical capacity,superior safety,and low cost.Nonetheless,the development of MIBs is hindered by the lack of cathode materials with...Magnesium-ion batteries(MIBs)have attracted extensive attention due to their high theoretical capacity,superior safety,and low cost.Nonetheless,the development of MIBs is hindered by the lack of cathode materials with long cycle life and rate capability.MXene stands out as a prime choice for MIB cathode or collector for anode-free magnesium batteries(AFMBs)because of its larger surface area,adjustable surface properties,and good electrical conductivity.In this paper,we summarized the preparation and layering methods of MXene and discussed the prospects of MXene as a cathode or collector for MIBs.This review will be immensely beneficial in critically analyzing the synthesis techniques and the applications of MXene material as MIB cathode or AFMB collector.In addition,the challenges of the preparation and layering were concluded,along with raising the research strategies of MXene for storing Mg ions.展开更多
Crystalline/amorphous nanolaminate is an effective strategy to improve the mechanical properties of metallic materials,but the underlying deformation mechanism is still under the way of exploring.Here,the mechanical p...Crystalline/amorphous nanolaminate is an effective strategy to improve the mechanical properties of metallic materials,but the underlying deformation mechanism is still under the way of exploring.Here,the mechanical properties and plastic deformation mechanism of Ti/TiCu dual-phase nanolaminates(DPNLs)with different layer thicknesses are investigated using molecular dynamics simulations.The results indicate that the influence of the layer thickness on the plastic deformation mechanism in crystalline layer is negligible,while it affects the plastic deformation mechanism of amorphous layers distinctly.The crystallization of amorphous TiCu is exhibited in amorphous parts of the Ti/TiCu DPNLs,which is inversely proportional to the layer thickness.It is observed that the crystallization of the amorphous TiCu is a process driven by stress and heat.Young's moduli for the Ti/TiCu DPNLs are higher than those of composite material due to the amorphous/crystalline interfaces.Furthermore,the main plastic deformation mechanism in crystalline part:grain reorientation,transformation from hexagonal-close-packed-Ti to face-centered cubic-Ti and body-centered cubic-Ti,has also been displayed in the present work.The results may provide a guideline for design of high-performance Ti and its alloy.展开更多
Pyridinic N is widely regarded as the active center while pyrrolic N has low‐activity in metal‐free N‐doped carbon for electrocatalytic CO_(2) reduction reaction(CO_(2)RR)to CO,but this viewpoint remains open to qu...Pyridinic N is widely regarded as the active center while pyrrolic N has low‐activity in metal‐free N‐doped carbon for electrocatalytic CO_(2) reduction reaction(CO_(2)RR)to CO,but this viewpoint remains open to question.In this study,through density functional theoretical calculations,we first illustrate that the intrinsic activity of pyrrolic N is high enough for effectively catalyzing CO_(2)RR,however,due to the interplay with the neighboring pyridinic N sites,the activity of pyrrolic N is dramatically suppressed.Then,experimentally,metal‐free N‐doped carbon spheres(NCS)electrocatalysts without significant pyridinic N content are prepared for CO_(2)RR.The pyrrolic N in NCS shows a direct‐positive correlation with the performance for CO_(2)RR,representing the active center with high activity.The optimum NCS could produce syngas with a wide range of CO/H_(2) ratio(0.09 to 12)in CO_(2)RR depending on the applied potential,meanwhile,the best selectivity of 71%for CO can be obtained.Intentionally adding a small amount of pyridinic N to the optimum NCS dramatically decreases the activity for CO_(2)RR,further verifying the suppressed activity of pyrrolic N sites by the neighboring pyridinic N sites.This work reveals the interaction between a variety of N species in N‐doped carbon,and the potential of pyrrolic N as the new type of active site for electrocatalysts,which can improve our understanding of the electrocatalysis mechanism and be helpful for the rational design of high‐efficient electrocatalysts.展开更多
With the increasingly prominent environmental problems of abandoned coal mines,this paper discussed the significance of environmental vulnerability assessment of abandoned coal mines.Environmental vulnerability assess...With the increasingly prominent environmental problems of abandoned coal mines,this paper discussed the significance of environmental vulnerability assessment of abandoned coal mines.Environmental vulnerability assessment is essentially an assessment of environmental quality.At present,the research object of environmental impact assessment method and program of mine is mostly single factor.However,the impact of abandoned coal mine on the environment is multifaceted,which was summarized into nine prominent common problems.Based on these nine factors,the environmental vulnerability assessment model of abandoned coal mine based on multifactor evaluation was established by using the analytic hierarchy process(AHP)method,the ranking criteria of nine factor indexes was proposed,the evaluation process was established,and the evaluation index system of environmental vulnerability of abandoned coal mines was established.The environmental vulnerability assessment method of abandoned coal mines has universal applicability,which can provide the basis for the government and enterprises to carry out treatment and planning of abandoned coal mine and promote the optimization of governance effect.展开更多
Using molecular dynamics simulations,the plastic deformation behavior of nanocrytalline Ti has been investigated under tension and compression normal to the{0001},{1010},and{1210}planes.The results indicate that the p...Using molecular dynamics simulations,the plastic deformation behavior of nanocrytalline Ti has been investigated under tension and compression normal to the{0001},{1010},and{1210}planes.The results indicate that the plastic deformation strongly depends on crystal orientation and loading directions.Under tension normal to basal plane,the deformation mechanism is mainly the grain reorientation and the subsequent deformation twinning.Under compression,the transformation of hexagonal-close packed(HCP)-Ti to face-centered cubic(FCC)-Ti dominates the deformation.When loading is normal to the prismatic planes(both{1010}and{1210}),the deformation mechanism is primarily the phase transformation among HCP,body-centered cubic(BCC),and FCC structures,regardless of loading mode.The orientation relations(OR)of{0001}HCP||{111}FCC and<1210>HCP||<110>FCC,and{1010}HCP||{110}FCC and<0001>HCP||<010>FCC between the HCP and FCC phases have been observed in the present work.For the transformation of HCP→BCC→HCP,the OR is{0001}α1||{110}β||{1010}α2(HCP phase before the critical strain is defined as α1-Ti,BCC phase is defined as β-Ti,and the HCP phase after the critical strain is defined as α2-Ti).Energy evolution during the various loading processes further shows the plastic anisotropy of nanocrystalline Ti is determined by the stacking order of the atoms.The results in the present work will promote the in-depth study of the plastic deformation mechanism of HCP materials.展开更多
The configurations of molecular clusters have significant impacts on their growth into fine particles in atmosphere.In this paper,we explore the topology space of the structure of H2SO4·NH3 dimer with a novel sam...The configurations of molecular clusters have significant impacts on their growth into fine particles in atmosphere.In this paper,we explore the topology space of the structure of H2SO4·NH3 dimer with a novel sampling technique of meta-dynamics(MTD)method and ab initio molecular dynamics simulations.The simulations are carried out at the temperatures of both 50 K and 242 K,which represent the typical high and low latitudes of troposphere.The results show that,compared with only traditional MD simulations,the structure samplings are significantly accelerated with MTD method.Therefore,more isomers of the dimer are discovered within the same simulation time scale.In addition,the results show that MTD is more efficient for circumstances with high temperature.展开更多
基金supported by the Key Technologies Research and Development Program(2019YFC1803804)Shenyang Science and Technology Program(22-322-3-01)National College Students Innovation and Entrepreneurship Training Program(231115)。
文摘Magnesium-ion batteries(MIBs)have attracted extensive attention due to their high theoretical capacity,superior safety,and low cost.Nonetheless,the development of MIBs is hindered by the lack of cathode materials with long cycle life and rate capability.MXene stands out as a prime choice for MIB cathode or collector for anode-free magnesium batteries(AFMBs)because of its larger surface area,adjustable surface properties,and good electrical conductivity.In this paper,we summarized the preparation and layering methods of MXene and discussed the prospects of MXene as a cathode or collector for MIBs.This review will be immensely beneficial in critically analyzing the synthesis techniques and the applications of MXene material as MIB cathode or AFMB collector.In addition,the challenges of the preparation and layering were concluded,along with raising the research strategies of MXene for storing Mg ions.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51902254 and 12072286)the Natural Science Foundation of Shaanxi Province,China(Grant Nos.2021JZ-53 and 2018JQ5108)the Scientific Research Program Funded by Shaanxi Provincial Education Department,China(Grant No.20JK0845)。
文摘Crystalline/amorphous nanolaminate is an effective strategy to improve the mechanical properties of metallic materials,but the underlying deformation mechanism is still under the way of exploring.Here,the mechanical properties and plastic deformation mechanism of Ti/TiCu dual-phase nanolaminates(DPNLs)with different layer thicknesses are investigated using molecular dynamics simulations.The results indicate that the influence of the layer thickness on the plastic deformation mechanism in crystalline layer is negligible,while it affects the plastic deformation mechanism of amorphous layers distinctly.The crystallization of amorphous TiCu is exhibited in amorphous parts of the Ti/TiCu DPNLs,which is inversely proportional to the layer thickness.It is observed that the crystallization of the amorphous TiCu is a process driven by stress and heat.Young's moduli for the Ti/TiCu DPNLs are higher than those of composite material due to the amorphous/crystalline interfaces.Furthermore,the main plastic deformation mechanism in crystalline part:grain reorientation,transformation from hexagonal-close-packed-Ti to face-centered cubic-Ti and body-centered cubic-Ti,has also been displayed in the present work.The results may provide a guideline for design of high-performance Ti and its alloy.
文摘Pyridinic N is widely regarded as the active center while pyrrolic N has low‐activity in metal‐free N‐doped carbon for electrocatalytic CO_(2) reduction reaction(CO_(2)RR)to CO,but this viewpoint remains open to question.In this study,through density functional theoretical calculations,we first illustrate that the intrinsic activity of pyrrolic N is high enough for effectively catalyzing CO_(2)RR,however,due to the interplay with the neighboring pyridinic N sites,the activity of pyrrolic N is dramatically suppressed.Then,experimentally,metal‐free N‐doped carbon spheres(NCS)electrocatalysts without significant pyridinic N content are prepared for CO_(2)RR.The pyrrolic N in NCS shows a direct‐positive correlation with the performance for CO_(2)RR,representing the active center with high activity.The optimum NCS could produce syngas with a wide range of CO/H_(2) ratio(0.09 to 12)in CO_(2)RR depending on the applied potential,meanwhile,the best selectivity of 71%for CO can be obtained.Intentionally adding a small amount of pyridinic N to the optimum NCS dramatically decreases the activity for CO_(2)RR,further verifying the suppressed activity of pyrrolic N sites by the neighboring pyridinic N sites.This work reveals the interaction between a variety of N species in N‐doped carbon,and the potential of pyrrolic N as the new type of active site for electrocatalysts,which can improve our understanding of the electrocatalysis mechanism and be helpful for the rational design of high‐efficient electrocatalysts.
基金Research Funds for Yue Qi Young Scholars(No.2018QN11)the Fundamental Research Funds for the Central Universities(2009QG09).
文摘With the increasingly prominent environmental problems of abandoned coal mines,this paper discussed the significance of environmental vulnerability assessment of abandoned coal mines.Environmental vulnerability assessment is essentially an assessment of environmental quality.At present,the research object of environmental impact assessment method and program of mine is mostly single factor.However,the impact of abandoned coal mine on the environment is multifaceted,which was summarized into nine prominent common problems.Based on these nine factors,the environmental vulnerability assessment model of abandoned coal mine based on multifactor evaluation was established by using the analytic hierarchy process(AHP)method,the ranking criteria of nine factor indexes was proposed,the evaluation process was established,and the evaluation index system of environmental vulnerability of abandoned coal mines was established.The environmental vulnerability assessment method of abandoned coal mines has universal applicability,which can provide the basis for the government and enterprises to carry out treatment and planning of abandoned coal mine and promote the optimization of governance effect.
基金Project supported by the National Natural Science Foundation of China(Grant No.11572259)the Natural Science Foundation of Shaanxi Province,China(Grant Nos.2019JQ-827,2018JM1013,and 2018JQ5108)the Scientific Research Program Funded by Shaanxi Provincial Education Department,China(Grant No.19JK0672)。
文摘Using molecular dynamics simulations,the plastic deformation behavior of nanocrytalline Ti has been investigated under tension and compression normal to the{0001},{1010},and{1210}planes.The results indicate that the plastic deformation strongly depends on crystal orientation and loading directions.Under tension normal to basal plane,the deformation mechanism is mainly the grain reorientation and the subsequent deformation twinning.Under compression,the transformation of hexagonal-close packed(HCP)-Ti to face-centered cubic(FCC)-Ti dominates the deformation.When loading is normal to the prismatic planes(both{1010}and{1210}),the deformation mechanism is primarily the phase transformation among HCP,body-centered cubic(BCC),and FCC structures,regardless of loading mode.The orientation relations(OR)of{0001}HCP||{111}FCC and<1210>HCP||<110>FCC,and{1010}HCP||{110}FCC and<0001>HCP||<010>FCC between the HCP and FCC phases have been observed in the present work.For the transformation of HCP→BCC→HCP,the OR is{0001}α1||{110}β||{1010}α2(HCP phase before the critical strain is defined as α1-Ti,BCC phase is defined as β-Ti,and the HCP phase after the critical strain is defined as α2-Ti).Energy evolution during the various loading processes further shows the plastic anisotropy of nanocrystalline Ti is determined by the stacking order of the atoms.The results in the present work will promote the in-depth study of the plastic deformation mechanism of HCP materials.
文摘The configurations of molecular clusters have significant impacts on their growth into fine particles in atmosphere.In this paper,we explore the topology space of the structure of H2SO4·NH3 dimer with a novel sampling technique of meta-dynamics(MTD)method and ab initio molecular dynamics simulations.The simulations are carried out at the temperatures of both 50 K and 242 K,which represent the typical high and low latitudes of troposphere.The results show that,compared with only traditional MD simulations,the structure samplings are significantly accelerated with MTD method.Therefore,more isomers of the dimer are discovered within the same simulation time scale.In addition,the results show that MTD is more efficient for circumstances with high temperature.
