Coinage Metal Effect on the Reduction of Carbon Dioxide with Monomeric Metal‐Hydride Complexes

Author:

Sorbelli Diego1,Belpassi Leonardo2,Belanzoni Paola23ORCID

Affiliation:

1. Pritzker School of Molecular Engineering University of Chicago 5640 South Ellis Avenue 60615 Chicago, IL United States

2. CNR Institute of Chemical Science and Technologies “Giulio Natta” (CNR-SCITEC) Via Elce di Sotto, 8 06123 Perugia Italy

3. Department of Chemistry, Biology and Biotechnology University of Perugia Via Elce di Sotto, 8 06123 Perugia Italy

Abstract

AbstractThe role of the coinage metal in monomeric hydride complexes for the reduction of carbon dioxide to formate has been computationally addressed in this work. The common reaction mechanism, i. e. a concerted M−H (M=Cu, Ag, Au) bond attack to the CO2 carbon atom with one oxygen atom coordinating to the metal center, has been analyzed, revealing a kinetically less favorable reactivity for the gold‐hydride complex. A thorough computational investigation discloses that, while all complexes feature covalent electron‐sharing M−H bonds, copper‐ and silver‐hydride complexes display a relevant M(δ+)−H(δ−) bond polarization, which enables an enhanced basicity of the hydride and, thereby, a more kinetically favorable CO2 reduction process. This study provides useful guidelines for the design of monomeric metal hydride complexes as promising candidates for the CO2 reduction.

Funder

Ministero dell'Università e della Ricerca

Publisher

Wiley

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