Computational Design of Cobalt Catalysts for Hydrogenation of Carbon Dioxide and Dehydrogenation of Formic Acid

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• 作者：Hongyu Ge ; Yuanyuan Jing ; Xinzheng Yang
• 刊名：Inorganic Chemistry
• 出版年：2016
• 出版时间：December 5, 2016
• 年：2016
• 卷：55
• 期：23
• 页码：12179-12184
• 全文大小：359K
• ISSN：1520-510X

文摘

A series of cobalt complexes with acylmethylpyridinol and aliphatic PNP pincer ligands are proposed based on the active site structure of [Fe]-hydrogenase. Density functional theory calculations indicate that the total free energy barriers of the hydrogenation of CO₂ and dehydrogenation of formic acid catalyzed by these Co complexes are as low as 23.1 kcal/mol in water. The acylmethylpyridinol ligand plays a significant role in the cleavage of H₂ by forming a strong Co−H^δ−···H^δ+−O dihydrogen bond in a fashion of frustrated Lewis pairs.