A Theoretical Study on the Mechanism of Photocatalytic Oxygen Evolution on BiVO4 in Aqueous Solution

	A Theoretical Study on the Mechanism of Photocatalytic Oxygen Evolution on BiVO4 in Aqueous Solution
	Yang, Jingxiu 1,2; Wang, Donge 1,2; Zhou, Xin 1; Li, Can 1
刊名	chemistry-a european journal
	2013
卷号	19 期号:4 页码:1320-1326
关键词	density functional calculations oxygen evolution reaction photocatalysis reaction mechanisms vanadates
通讯作者	周新 ; 李灿
产权排序	1,1
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.
学科主题	物理化学
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000313721500022
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/117674]
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
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
推荐引用方式 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.(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.