Theoretical Study of Reversible Hydrogenation of CO2 to Formate Catalyzed by Ru(II)–PN5P, Fe(II)–PN5P, and Mn(I)–PN5P Complexes: The Effect of the Transition Metal Center

Author:

Meng Lingqiang1,Yao Lihua1,Li Jun1

Affiliation:

1. State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Nanjing Tech University, Nanjing 211816, China

Abstract

In 2022, Beller and coworkers achieved the reversible hydrogenation of CO2 to formic acid using a Mn(I)–PN5P complex with excellent activity and reusability of the catalyst. To understand the detailed mechanism for the reversible hydrogen release–storage process, especially the effects of the transition metal center in this process, we employed DFT calculations according to which Ru(II) and Fe(II) are considered as two alternatives to the Mn(I) center. Our computational results showed that the production of formic acid from CO2 hydrogenation is not thermodynamically favorable. The reversible hydrogen release–storage process actually occurs between CO2/H2 and formate rather than formic acid. Moreover, Mn(I) might not be a unique active metal for the reversible hydrogenation of CO2 to formate; Ru(II) would be a better option.

Funder

National Natural Science Foundation of China

Project for Priority Academic Program Development of Jiangsu Higher Education Institutions

Publisher

MDPI AG

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