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学科主题: 物理化学
题名: A Theoretical Study on the Mechanism of Photocatalytic Oxygen Evolution on BiVO4 in Aqueous Solution
作者: Yang, Jingxiu1, 2;  Wang, Donge1, 2;  Zhou, Xin1;  Li, Can1
通讯作者: 周新 ;  李灿
关键词: density functional calculations ;  oxygen evolution reaction ;  photocatalysis ;  reaction mechanisms ;  vanadates
刊名: CHEMISTRY-A EUROPEAN JOURNAL
发表日期: 2013
DOI: 10.1002/chem.201202365
卷: 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
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.
关键词[WOS]: VISIBLE-LIGHT IRRADIATION ;  TOTAL-ENERGY CALCULATIONS ;  WAVE BASIS-SET ;  PHOTOPHYSICAL PROPERTIES ;  WATER OXIDATION ;  PERFORMANCE ;  MOLYBDATES ;  COCATALYST ;  VANADATES ;  SURFACES
语种: 英语
WOS记录号: WOS:000313721500022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117674
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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