What Factors Control 02 Binding and Release Thermodynamics in Mononuclear Ruthenium Water Oxidation Catalysts? A Theoretical Exploration
文献类型：期刊论文
| 作者 | Zhang, Guiling1; Chen, Kejuan1,2; Chen, Hui2; Yao, Jiannian2; Shaik, Sason3,4 |
| 刊名 | INORGANIC CHEMISTRY
 |
| 出版日期 | 2013-05-06 |
| 卷号 | 52期号:9页码:5088-5096 |
| ISSN号 | 0020-1669 |
| DOI | 10.1021/ic3028644 |
| 英文摘要 | Mononuclear Ru-based water oxidation catalysts (WOCs) constitute an important class of WOCs for water splitting. This work constitutes a systematic study of Ru-O-2 complexes of mononuclear ruthenium WOCs, with a focus on the thermodynamics of water-assisted O-2 release in various electronic states and conformations. Our extensive DFT study reveals several factors that affect the O-2 release thermodynamics: (1) steric effect from the ligand sphere of Ru; (2) trans effect of ligands trans to O-2; (3) oxygen cis coordinating effect; (4) carbon coordinating effect; and (5) Ru coordination strength. Some of these effects could selectively stabilize/destabilize some states/conformations of the Ru-O-2 complexes relative to Ru-OH2 complexes, and affect thereby the O-2 release thermodynamics. The identification and rationalization of factors for O-2 release thermodynamics, as in this work, could be helpful toward a better understanding of this final step of the ruthenium catalyzed water oxidation. |
| 语种 | 英语 |
| WOS记录号 | WOS:000318669400046 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/42247]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Chen, Hui |
| 作者单位 | 1.Harbin Univ Sci & Technol, Key Lab Green Chem Technol, Coll Heilongjiang Prov, Coll Chem & Environm Engn, Harbin 150080, Peoples R China 2.Chinese Acad Sci, Inst Chem, CAS Key Lab Photochem, BNLMS, 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 | Zhang, Guiling,Chen, Kejuan,Chen, Hui,et al. What Factors Control 02 Binding and Release Thermodynamics in Mononuclear Ruthenium Water Oxidation Catalysts? A Theoretical Exploration[J]. INORGANIC CHEMISTRY,2013,52(9):5088-5096. |
| APA | Zhang, Guiling,Chen, Kejuan,Chen, Hui,Yao, Jiannian,&Shaik, Sason.(2013).What Factors Control 02 Binding and Release Thermodynamics in Mononuclear Ruthenium Water Oxidation Catalysts? A Theoretical Exploration.INORGANIC CHEMISTRY,52(9),5088-5096. |
| MLA | Zhang, Guiling,et al."What Factors Control 02 Binding and Release Thermodynamics in Mononuclear Ruthenium Water Oxidation Catalysts? A Theoretical Exploration".INORGANIC CHEMISTRY 52.9(2013):5088-5096. |
入库方式： OAI收割
来源：化学研究所
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