Understanding trends in electrochemical carbon dioxide reduction rates

Xinyan Liu, Jianping Xiao, Hongjie Peng, Xin Hong, Karen Chan, Jens K. Nørskov*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review


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.

Original languageEnglish
Article number15438
JournalNature Communications
Number of pages7
Publication statusPublished - 2017
Externally publishedYes

Bibliographical note

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