With the formation of structural vacancies,zirconium nitrides(key materials for cutting coatings,super wearresistance,and thermal barrier coatings) display a variety of compositions and phases featuring both cation an...With the formation of structural vacancies,zirconium nitrides(key materials for cutting coatings,super wearresistance,and thermal barrier coatings) display a variety of compositions and phases featuring both cation and nitrogen enrichment.This study presents a systematic exploration of the stable crystal structures of zirconium heminitride combining the evolutionary algorithm method and ab initio density functional theory calculations at pressures of 0 GPa,30 GPa,60 GPa,90 GPa,120 GPa,150 GPa,and 200 GPa.In addition to the previously proposed phases P42/mnm-,Pnnn-,and Cmcm-Zr2 N,five new high-pressure Zr_(2)N phases of PA/nmm,IA/mcm,P2_(1)/m,P3 m1,and C2/m are discovered.An enthalpy study of these candidate configurations reveals various structural phase transformations of Zr2 N under pressure.By calculating the elastic constants and phonon dispersion,the mechanical and dynamical stabilities of all predicted structures are examined at ambient and high pressures.To understand the structure-property relationships,the mechanical properties of all Zr_(2)N compounds are investigated,including the elastic moduli,Vickers hardness,and directional dependence of Young’s modulus.The Cmncm-Zr2 N phase is found to belong to the brittle materials and has the highest Vickers hardness(12.9 GPa) among all candidate phases,while the I4/mcm-Zr2 N phase is the most ductile and has the lowest Vickers hardness(2.1 GPa).Furthermore,the electronic mechanism underlying the diverse mechanical behaviors of Zr2 N structures is discussed by analyzing the partial density of states.展开更多
At present,the high re-combination rate of photogenerated carriers and the low redox capability of the photocatalyst are two factors that severely limit the improvement of photocatalytic performance.Herein,a dual Z-sc...At present,the high re-combination rate of photogenerated carriers and the low redox capability of the photocatalyst are two factors that severely limit the improvement of photocatalytic performance.Herein,a dual Z-scheme photocatalyst bismuthzirconate/graphitic carbon nitride/silver phosphate (Bi_(2)Zr_(2)O_(7)/g-C_(3)N4/Ag_(3)PO_(4)(BCA)) was synthesized using a co-precipitation method,and a dual Z-scheme heterojunction photocatalytic system was established to decrease the high re-combination rate of photogenerated carriers and consequently improve the photocatalytic performance.The re-combination of electron-hole pairs(e-and h+) in the valence band (VB) of g-C_(3)N4increases the redox potential of e-and h+,leading to significant improvements in the redox capability of the photocatalyst and the efficiency of e--h+separation.As a photosensitizer,Ag_(3)PO_(4)can enhance the visible light absorption capacity of the photocatalyst.The prepared photocatalyst showed strong stability,which was attributed to the efficient suppression of photo-corrosion of Ag_(3)PO_(4)by transferring the e-to the VB of g-C_(3)N4.Tetracycline was degraded efficiently by BCA-10%(the BCA with 10 wt.%of AgPO_(4)) under visible light,and the degradation efficiency was up to 86.2%.This study experimentally suggested that the BCA photocatalyst has broad application prospects in removing antibiotic pollution.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.11804057)the National Key R&D Program of China(Grant No.2017YFB0701500)the Natural Science Foundation of Guangdong,China(Grant Nos.2017B030306003 and 2020A1515010862)。
文摘With the formation of structural vacancies,zirconium nitrides(key materials for cutting coatings,super wearresistance,and thermal barrier coatings) display a variety of compositions and phases featuring both cation and nitrogen enrichment.This study presents a systematic exploration of the stable crystal structures of zirconium heminitride combining the evolutionary algorithm method and ab initio density functional theory calculations at pressures of 0 GPa,30 GPa,60 GPa,90 GPa,120 GPa,150 GPa,and 200 GPa.In addition to the previously proposed phases P42/mnm-,Pnnn-,and Cmcm-Zr2 N,five new high-pressure Zr_(2)N phases of PA/nmm,IA/mcm,P2_(1)/m,P3 m1,and C2/m are discovered.An enthalpy study of these candidate configurations reveals various structural phase transformations of Zr2 N under pressure.By calculating the elastic constants and phonon dispersion,the mechanical and dynamical stabilities of all predicted structures are examined at ambient and high pressures.To understand the structure-property relationships,the mechanical properties of all Zr_(2)N compounds are investigated,including the elastic moduli,Vickers hardness,and directional dependence of Young’s modulus.The Cmncm-Zr2 N phase is found to belong to the brittle materials and has the highest Vickers hardness(12.9 GPa) among all candidate phases,while the I4/mcm-Zr2 N phase is the most ductile and has the lowest Vickers hardness(2.1 GPa).Furthermore,the electronic mechanism underlying the diverse mechanical behaviors of Zr2 N structures is discussed by analyzing the partial density of states.
基金the financial support provided by the Shandong University Cross Project fund (No.2016JC003)。
文摘At present,the high re-combination rate of photogenerated carriers and the low redox capability of the photocatalyst are two factors that severely limit the improvement of photocatalytic performance.Herein,a dual Z-scheme photocatalyst bismuthzirconate/graphitic carbon nitride/silver phosphate (Bi_(2)Zr_(2)O_(7)/g-C_(3)N4/Ag_(3)PO_(4)(BCA)) was synthesized using a co-precipitation method,and a dual Z-scheme heterojunction photocatalytic system was established to decrease the high re-combination rate of photogenerated carriers and consequently improve the photocatalytic performance.The re-combination of electron-hole pairs(e-and h+) in the valence band (VB) of g-C_(3)N4increases the redox potential of e-and h+,leading to significant improvements in the redox capability of the photocatalyst and the efficiency of e--h+separation.As a photosensitizer,Ag_(3)PO_(4)can enhance the visible light absorption capacity of the photocatalyst.The prepared photocatalyst showed strong stability,which was attributed to the efficient suppression of photo-corrosion of Ag_(3)PO_(4)by transferring the e-to the VB of g-C_(3)N4.Tetracycline was degraded efficiently by BCA-10%(the BCA with 10 wt.%of AgPO_(4)) under visible light,and the degradation efficiency was up to 86.2%.This study experimentally suggested that the BCA photocatalyst has broad application prospects in removing antibiotic pollution.
