Water Oxidation Mechanism on Alkaline-Earth-Cation Containing Birnessite-Like Manganese Oxides

	Water Oxidation Mechanism on Alkaline-Earth-Cation Containing Birnessite-Like Manganese Oxides
	Yang, Jingxiu 1,2; An, Hongyu 1,2; Zhou, Xin 1; Li, Can 1
刊名	journal of physical chemistry c
	2015-08-13
卷号	119 期号:32 页码:18487-18494
英文摘要	the camn4o5 complex in photosystem ii (psii) is known for its high efficiency in catalyzing the water oxidation reaction. a layered birnessite-like manganese oxide with intercalated metal cations has been prepared and reported to mimic the complex. however, the water oxidation reaction on the ca2+-containing bimessite is far less active than the oxygen evolution complex (oec). to determine the reason, the water oxidation mechanism has been studied on ca-birnessite by the density functional theory. it is found that the o-o bond formation between a mu-oxo and an oh- occurs after the neighboring mn (iii) is oxidized to mn (iv). compared to the camn4o5 in psii, the mu-oxo on the surface of ca-bimessite is less flexible and therefore less active. additionally, the overpotential for the water oxidation reaction depends on the cation and increases in the order of ca2+ < sr2+ < mg2+. therefore, flexible mu-oxo and appropriate cations are predicted to be important factors governing the catalytic activity of manganese oxide catalysts.
WOS标题词	science & technology ; physical sciences ; technology
类目[WOS]	chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary
研究领域[WOS]	chemistry ; science & technology - other topics ; materials science
关键词[WOS]	total-energy calculations ; oxygen-evolving complex ; x-ray-diffraction ; o bond formation ; wave basis-set ; photosystem-ii ; crystal-structure ; catalyst ; resolution ; reduction
收录类别	SCI
语种	英语
WOS记录号	WOS:000359683800052
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146457]
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.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Yang, Jingxiu,An, Hongyu,Zhou, Xin,et al. Water Oxidation Mechanism on Alkaline-Earth-Cation Containing Birnessite-Like Manganese Oxides[J]. journal of physical chemistry c,2015,119(32):18487-18494.
APA	Yang, Jingxiu,An, Hongyu,Zhou, Xin,&Li, Can.(2015).Water Oxidation Mechanism on Alkaline-Earth-Cation Containing Birnessite-Like Manganese Oxides.journal of physical chemistry c,119(32),18487-18494.
MLA	Yang, Jingxiu,et al."Water Oxidation Mechanism on Alkaline-Earth-Cation Containing Birnessite-Like Manganese Oxides".journal of physical chemistry c 119.32(2015):18487-18494.