Probing Ligand Effects on O-O Bond Formation of Ru-Catalyzed Water Oxidation: A Computational Survey

被引：29

作者：

Kang, Runhua ^{[1
]}

Chen, Kejuan ^{[1
]}

Yao, Jiannian ^{[1
]}

Shaik, Sason ^{[2
,3
]}

Chen, Hui ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Chem, CAS Key Lab Photochem, BNLMS, Beijing 100190, Peoples R China

[2] Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel

[3] Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum Chem, IL-91904 Jerusalem, Israel

来源：

INORGANIC CHEMISTRY | 2014年 / 53卷 / 14期

基金：

中国国家自然科学基金;

关键词：

OXYGEN-EVOLVING CATALYST; ATOM-PROTON TRANSFER; ARTIFICIAL PHOTOSYNTHESIS; PHOTOSYSTEM-II; DIMER COMPLEX; BASIS-SETS; MECHANISM; SITE; METAL; APPROXIMATION;

D O I：

10.1021/ic500008c

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Ligand effects of some representative monomeric Ru-based water oxidation catalysts on the key O-O formation step are revealed in this work. Three effects, namely, cis-effect, net charge effect, and steric hindrance effect, are identified, which can exert sizable modulation on the O-O formation barriers for the two widely accepted O-O formation mechanisms of WNA (water nucleophilic attack) and I2M (direct coupling of two high-valent metal oxo units). The study demonstrates that, through the way of ligand design, there remains a large space for improving O-O bond formation reactivity.

引用

页码：7130 / 7136

页数：7

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