Theoretical study on the reduction mechanism of CO<sub>2</sub> to HCOOH on Pd<sub>3</sub>Au: an explicit solvent model is essential-Reference-Cited by-同舟云学术

Theoretical study on the reduction mechanism of CO₂ to HCOOH on Pd₃Au: an explicit solvent model is essential

Published:2023 Issue:12 Volume:11 Page:6591-6602
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Zheng Ming¹,Zhou Xin¹^ORCID,Wang Yixin¹,Chen Gang¹^ORCID,Li Mingxia²

Affiliation:

1. MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China

2. School of Chemistry and Materials Science, Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education of the People's Republic of China, Heilongjiang University, Harbin 150080, P. R. China

Abstract

The work function and d-band center of a catalyst together determine the catalytic activity of CO2 reduction to formic acid. And it is necessary to consider the solvation effect using an explicit solvent model.

Funder

Natural Science Foundation of Heilongjiang Province

National Natural Science Foundation of China

Central University Basic Research Fund of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/TA/D2TA08552F

Reference74 articles.

1. CO2 Reduction: From Homogeneous to Heterogeneous Electrocatalysis