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Water Oxidation Mechanism on Alkaline-Earth-Cation Containing Birnessite-Like Manganese Oxides
Yang, Jingxiu1,2; An, Hongyu1,2; Zhou, Xin1; Li, Can1
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2015-08-13
DOI10.1021/acs.jpcc.5b05989
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
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
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.
语种英语
WOS记录号WOS:000359683800052
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146457
专题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
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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.
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