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学科主题物理化学
A Theoretical Study on the Mechanism of Photocatalytic Oxygen Evolution on BiVO4 in Aqueous Solution
Yang, Jingxiu1,2; Wang, Donge1,2; Zhou, Xin1; Li, Can1; Zhou X(周新); Li C(李灿)
关键词Density Functional Calculations Oxygen Evolution Reaction Photocatalysis Reaction Mechanisms Vanadates
刊名CHEMISTRY-A EUROPEAN JOURNAL
2013
DOI10.1002/chem.201202365
19期:4页:1320-1326
收录类别SCI
文章类型Article
部门归属5
项目归属503
产权排名1,1
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]VISIBLE-LIGHT IRRADIATION ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; PHOTOPHYSICAL PROPERTIES ; WATER OXIDATION ; PERFORMANCE ; MOLYBDATES ; COCATALYST ; VANADATES ; SURFACES
英文摘要The oxygen evolution reaction (OER) is regarded as one of the key issues in achieving efficient photocatalytic water splitting. Monoclinic scheelite BiVO4 is a visible-light-responsive semiconductor which has proved to be effective for oxygen evolution. Recently, the synthesis of a series of monoclinic BiVO4 single crystals was reported, and it was found that the (010), (110), and (011) facets are highly exposed and that the photocatalytic O2 evolution activity depends on the degree of exposure of the (010) facets. To explore the properties of and photocatalytic water oxidation reaction on different facets, DFT calculations were performed to investigate the geometric structure, optical properties, electronic structure, water adsorption, and the whole OER free-energy profiles on BiVO4 (010) and (011) facets. The calculated results suggest both favorable and unfavorable factors for OER on the (010) and the (011) facets. Due to the combined effects of the above-mentioned factors, different facets exhibit quite different photocatalytic activities.
语种英语
WOS记录号WOS:000313721500022
引用统计
被引频次:77[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/117674
专题中国科学院大连化学物理研究所
通讯作者Zhou X(周新); Li C(李灿)
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
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GB/T 7714
Yang, Jingxiu,Wang, Donge,Zhou, Xin,et al. A Theoretical Study on the Mechanism of Photocatalytic Oxygen Evolution on BiVO4 in Aqueous Solution[J]. CHEMISTRY-A EUROPEAN JOURNAL,2013,19(4):1320-1326.
APA Yang, Jingxiu,Wang, Donge,Zhou, Xin,Li, Can,周新,&李灿.(2013).A Theoretical Study on the Mechanism of Photocatalytic Oxygen Evolution on BiVO4 in Aqueous Solution.CHEMISTRY-A EUROPEAN JOURNAL,19(4),1320-1326.
MLA Yang, Jingxiu,et al."A Theoretical Study on the Mechanism of Photocatalytic Oxygen Evolution on BiVO4 in Aqueous Solution".CHEMISTRY-A EUROPEAN JOURNAL 19.4(2013):1320-1326.
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