Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis
文献类型：期刊论文
| 作者 | Liu, Taifeng2; Zhao, Qianyu2; Li, Can3; Lyu, Yang4; Dupuis, Michel1,3,5 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2019-08-22 |
| 卷号 | 123期号:33页码:20142-20151 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.9b05929 |
| 通讯作者 | Liu, Taifeng(tfliu@vip.henu.edu.cn) ; Dupuis, Michel(mdupuis2@buffalo.edu) |
| 英文摘要 | Selective charge separation among different crystal facets of a semiconductor is an intriguing phenomenon for which there is no firm and full theoretical foundation currently. In this work, we report on a density functional theory + U characterization of band alignment and electron and hole polaron stabilities among the (010), (110), and (011) facets of bismuth vanadate BiVO4 (BVO). Computation-derived band alignment indicates that the conduction band minima are at nearly the same level among the three facets but that the valence band maxima exhibit a shift. We also modeled electron and hole polarons as localized electrons and holes on vanadium and oxygen, respectively, and determined their relative stabilities from a "bulk" region to a surface region. Calculated stabilities reveal similar stability profiles across the various facets, with electron polarons most stable when localized on subsurface V atoms and hole polarons most stable on surface 0 atoms. Calculations indicate a small stability preference for electron polarons toward the (011) facet and for hole polarons toward the (110) facet, whereas, experimentally, interfacial reduction is observed to take place selectively on the (010) facet and oxidation on the (110) and (011) facets. Facet selectivity could be occurring on the basis of thermodynamics (electron or holes showing a stronger affinity for some facets over others) or kinetics (electron or hole transport and/or redox processes being more efficient toward/on some facets over others) or a combination of both. This work establishes that thermodynamic stability alone is not responsible for the observed facet selectivity in BVO. Therefore, we surmise that polaron transport kinetics and interfacial redox kinetics are likely to have a role in facet selectivity in BVO. These issues will be the subject of future publications. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; N-SRTIO3/AQUEOUS INTERFACE ; CHARGE SEPARATION ; DUAL-COCATALYSTS ; TRANSPORT ; EVOLUTION ; CRYSTALS ; OXIDE ; BI |
| 资助项目 | National Natural Science Foundation of China[21703054] ; University at Buffalo ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences[DE-SC0019086] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000482545700008 |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; University at Buffalo ; University at Buffalo ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; University at Buffalo ; University at Buffalo ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; University at Buffalo ; University at Buffalo ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; University at Buffalo ; University at Buffalo ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/172902]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Liu, Taifeng; Dupuis, Michel |
| 作者单位 | 1.Univ Buffalo State Univ New York, Dept Chem & Biol Engn, Buffalo, NY 14260 USA 2.Henan Univ, Natl & Local Joint Engn Res Ctr Appl Technol Hybr, Kaifeng 475004, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian Natl Lab Clean Energy, Zhongshan Rd 457, Dalian 116023, Peoples R China 4.Dalian Univ, Coll Environm & Chem Engn, Dalian 116622, Peoples R China 5.Univ Buffalo State Univ New York, Computat & Data Enabled Sci & Engn Program, Buffalo, NY 14260 USA |
| 推荐引用方式 GB/T 7714 | Liu, Taifeng,Zhao, Qianyu,Li, Can,et al. Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2019,123(33):20142-20151. |
| APA | Liu, Taifeng,Zhao, Qianyu,Li, Can,Lyu, Yang,&Dupuis, Michel.(2019).Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis.JOURNAL OF PHYSICAL CHEMISTRY C,123(33),20142-20151. |
| MLA | Liu, Taifeng,et al."Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis".JOURNAL OF PHYSICAL CHEMISTRY C 123.33(2019):20142-20151. |
入库方式： OAI收割
来源：大连化学物理研究所
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