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题名: Water Oxidation Mechanism on Alkaline-Earth-Cation Containing Birnessite-Like Manganese Oxides
作者: Yang, Jingxiu1, 2;  An, Hongyu1, 2;  Zhou, Xin1;  Li, Can1
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2015-08-13
DOI: 10.1021/acs.jpcc.5b05989
卷: 119, 期:32, 页:18487-18494
收录类别: SCI
文章类型: Article
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
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.
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
语种: 英语
WOS记录号: WOS:000359683800052
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146457
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.Univ Chinese Acad Sci, Beijing 100049, Peoples R China

Recommended Citation:
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.
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