Understanding trends in electrochemical carbon dioxide reduction rates

Nature Communications
Xinyan LiuJens K Nørskov

Abstract

Electrochemical carbon dioxide reduction to fuels presents one of the great challenges in chemistry. Herein we present an understanding of trends in electrocatalytic activity for carbon dioxide reduction over different metal catalysts that rationalize a number of experimental observations including the selectivity with respect to the competing hydrogen evolution reaction. We also identify two design criteria for more active catalysts. The understanding is based on density functional theory calculations of activation energies for electrochemical carbon monoxide reduction as a basis for an electrochemical kinetic model of the process. We develop scaling relations relating transition state energies to the carbon monoxide adsorption energy and determine the optimal value of this descriptor to be very close to that of copper.

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Citations

May 19, 2018·Science·Joel W Ager, Alexei A Lapkin
Oct 3, 2017·ChemSusChem·Courtney A Downes, Smaranda C Marinescu
Aug 10, 2018·Advanced Materials·F Pelayo García de ArquerEdward H Sargent
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Jul 10, 2019·Angewandte Chemie·Yannick T GunternRaffaella Buonsanti
Nov 7, 2018·Nature Communications·Jun LiDavid Sinton
Nov 21, 2019·Angewandte Chemie·Hao ZhangRuqiang Zou
Feb 27, 2020·Journal of Computational Chemistry·Sahithi Ananthaneni, Rees B Rankin
Mar 19, 2020·Physical Chemistry Chemical Physics : PCCP·Joseph A GauthierKaren Chan
Apr 24, 2020·Physical Chemistry Chemical Physics : PCCP·Hong LiuBo Yang
Jul 10, 2020·Chemical Communications : Chem Comm·Qiang LiJinlan Wang
Jul 16, 2020·Advanced Materials·Hui ChenXiaoxin Zou
Aug 12, 2020·Chemical Society Reviews·Young Jin SaYun Jeong Hwang
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Jan 23, 2018·Chemical Society Reviews·Peter StrasserTim Moeller

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Methods Mentioned

BETA
scanning tunneling microscopy

Software Mentioned

QUANTUM ESPRESSO
Atomistic Simulation Environment ( ASE )

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