Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide

被引：34

作者：

Yang, Xinzheng ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

来源：

CHEMICAL COMMUNICATIONS | 2015年 / 51卷 / 66期

基金：

中国国家自然科学基金;

关键词：

MOLECULAR-ORBITAL METHODS; HETEROLYTIC CLEAVAGE; CRYSTAL-STRUCTURE; METAL CATALYSTS; PINCER COMPLEX; ACTIVE-SITE; DEHYDROGENATION; DIHYDROGEN; CO2; ACTIVATION;

D O I：

10.1039/c5cc03372a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Inspired by the active site structure of monoiron hydrogenase, a series of iron complexes are built using experimentally ready-made acylmethylpyridinol and aliphatic PNP pincer ligands. Density functional theory calculations indicate that the newly designed iron complexes are very promising to catalyze the formation of formic acid from H-2 and CO2.

引用

页码：13098 / 13101

页数：4

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