DICP OpenIR
Subject Area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)
KeywordDensity Functional Calculations Oxygen Evolution Reaction Photocatalysis Reaction Mechanisms Vanadates
Source PublicationCHEMISTRY-A EUROPEAN JOURNAL
2013
DOI10.1002/chem.201202365
Volume19Issue:4Pages:1320-1326
Indexed BySCI
SubtypeArticle
Department5
Funding Project503
Contribution Rank1,1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordVISIBLE-LIGHT IRRADIATION ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; PHOTOPHYSICAL PROPERTIES ; WATER OXIDATION ; PERFORMANCE ; MOLYBDATES ; COCATALYST ; VANADATES ; SURFACES
AbstractThe 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.
Language英语
WOS IDWOS:000313721500022
Citation statistics
Cited Times:94[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/117674
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhou X(周新); Li C(李灿)
Affiliation1.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
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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