Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O-O Bond Formation during Water Oxidation?
文献类型：期刊论文
| 作者 | Lai, Wenzhen1; Cao, Rui1; Dong, Geng1; Shaik, Sason3,4; Yao, Jiannian2; Chen, Hui2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
 |
| 出版日期 | 2012-09-06 |
| 卷号 | 3期号:17页码:2315-2319 |
| ISSN号 | 1948-7185 |
| DOI | 10.1021/jz3008535 |
| 英文摘要 | O-O bond formation catalyzed by a variety of beta-octafluoro hangman corrole metal complexes was investigated using density functional theory methods. Five transition metal elements, Co, Fe, Mn, Ru, and Ir, that are known to lead to water oxidation were examined. Our calculations clearly show that the formal Co-V catalyst has a Co-IV-corrole(center dot+) character and is the most efficient water oxidant among all eight transition-metal complexes. The O-O bond formation barriers were found to change in the following order: Co(V) << Fe(V) < Mn(V) < Ir(V) < Co(IV) < Ru(V) < Ir(IV) < Mn(IV). The efficiency of water oxidation is discussed by analysis of the O-O bond formation step. Thus, the global trend is determined by the ability of the ligand d-block to accept two electrons from the nascent OH-, as well as by the OH center dot affinity of the TM(IV)=O species of the corresponding TM(V)=O center dot H2O complex. Exchange-enhanced reactivity (EER) is responsible for the high catalytic activity of the Co(V) species in its S = 1 state. |
| 语种 | 英语 |
| WOS记录号 | WOS:000308342500002 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/48499]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Lai, Wenzhen |
| 作者单位 | 1.Renmin Univ China, Dept Chem, Beijing 100872, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Photochem, Beijing 100190, Peoples R China 3.Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel 4.Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum Chem, IL-91904 Jerusalem, Israel |
| 推荐引用方式 GB/T 7714 | Lai, Wenzhen,Cao, Rui,Dong, Geng,et al. Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O-O Bond Formation during Water Oxidation?[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2012,3(17):2315-2319. |
| APA | Lai, Wenzhen,Cao, Rui,Dong, Geng,Shaik, Sason,Yao, Jiannian,&Chen, Hui.(2012).Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O-O Bond Formation during Water Oxidation?.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,3(17),2315-2319. |
| MLA | Lai, Wenzhen,et al."Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O-O Bond Formation during Water Oxidation?".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 3.17(2012):2315-2319. |
入库方式： OAI收割
来源：化学研究所
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