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Origin of Photocatalytic Activity of BiPO4： the first-principles calculations

Chinese Journal of Structural Chemistry 2017年第8期36卷 1299-1306页

作者：祝林马新国危阳楚亮王辉虎黄楚云 School of Science Hubei University of Technology Hubei Collaborative Innovation Center for High-efficiency Utilization of Solar Energy Hubei University of Technology School of Science Nanjing University of Posts and Telecommunications

Geometric and electronic structures of three polymorphs of BiPO4（m MBIP, n MBIP and HBIP） have been investigated by the first-principles calculations. The results show that PO4 tetrahedron in n MBIP is distorted most, and m MBIP possesses minimum effective mass of carriers in three polymorphs of BiPO4. Further, the leading role of inductive effect of dipole moment or effective mass of carries in the separation of electron-hole pairs is analyzed. Based on the fact that n MBIP has higher photocatalytic activity than m MBIP, it can be inferred that the inductive effect of dipole moment deriving from distorted PO4 tetrahedron is the dominant factor affecting the separation efficiency of carries. The calculated results represent that n MBIP has more appropriate redox potential and narrower band gap than others. These findings may provide meaningful guidance for further understanding on the relationship between unique crystal structure and photocatalytic activity of BiPO4.

关键词： BiPO4 photocatalysis the first-principles calculations

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Flexible and free-standing La_(0.33)Ti_(2)(PO_(4))_(3)/C nanofibers film as a novel high-performance anode for sodium-and potassium-ion batteries

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Rare Metals 2023年第10期42卷 3387-3398页

作者： Jing Dai Jian Jing Jian-Ping Yang Wen Zhang Shao-Xiong Liu Qian-Fu Wang Jia-Xing Wen Hai Hu Hui-Fang Li Li Liu National Base for International Science&Technology Cooperation National Local Joint Engineering Laboratory for Key Materials of New Energy Storage BatteryKey Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of EducationHunan Province Key Laboratory of Electrochemical Energy Storage and ConversionSchool of ChemistryXiangtan UniversityXiangtan411105China College of Electromechanical Engineering Shandong Engineering Laboratory for Preparation and Application of High-Performance Carbon-MaterialsQingdao University of Science&TechnologyQingdao266061China

Na superionic conductor(NASICON)-type La_(0.33)Ti_(2)(PO_(4))_(3)(LaTP) is firstly proposed as sodium/potassium storage *** density functional theory(DFT) calculations show that LaTP has good electronic character and low Na^(+)/K^(+)migration *** flexible La_(0.33)Ti_(2)(PO_(4))_(3)/C nanofiber film is synthesized via electrostatic spinning and investigated as free-standing electrode applied to sodium-ion batteries(SIBs) and potassiumion batteries(PIBs) in this *** low band gap and Na^(+)/K^(+) migration barriers of LaTP,unique morphology,and complete conductive carbon net allow the La_(0.33)Ti_(2)(PO_(4))_(3)/C nanofibers film to deliver high capacity(296.3 mAh·g^(-1) for SIBs and 235.8 mAh·g^(-1) for PIBs),excellent rate performance(142.5 mAh·g^(-1) for SIBs and50.5 mAh·g^(-1) for PIBs at 1.00 A·g^(-1)),and superior cyclability above 1000 *** full-cell tests show that the material has a good application prospect,indicating a promising flexible anode material for SIBs and PIBs.

关键词： Potassium-ion batteries(PIBs) Sodium-ion batteries(SIBs) Flexible La_(0.33)Ti_(2)(PO_(4))_(3)/C nanofibers film the first-principles calculations Migration potential energy

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