Understanding trends in electrochemical carbon dioxide reduction rates
By Xinyan Liu, Jianping Xiao, Hongjie Peng, Xin Hong, Karen Chan, Jens K. Nørskov. Nature Communications, 2017
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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. Identifying trends in electrocatalytic activity for carbon dioxide reduction can help with catalyst design, but are difficult to define. Here, the authors develop an electrochemical kinetic model of the process, identifying scaling relations relating transition state energies to CO adsorption energy on metal surfaces.
Subfields: Materials Chemistry, Renewable Energy, Sustainability and the Environment
View Paper: https://www.semanticscholar.org/paper/54c6d68a56be098372c2d8a5412be2abb3606724
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