Understanding trends in the electrocatalytic activity of metals and enzymes for CO2 reduction to CO

Heine A. Hansen, Joel B. Varley, Andrew A. Peterson, Jens K. Nørskov*

*Corresponding author for this work

Research output: Contribution to journalLetterpeer-review

Abstract

We develop a model based on density functional theory calculations to describe trends in catalytic activity for CO2 electroreduction to CO in terms of the adsorption energy of the reaction intermediates, CO and COOH. The model is applied to metal surfaces as well as the active site in the CODH enzymes and shows that the strong scaling between adsorbed CO and adsorbed COOH on metal surfaces is responsible for the persistent overpotential. The active site of the CODH enzyme is not subject to these scaling relations and optimizes the relative binding energies of these adsorbates, allowing for an essentially reversible process with a low overpotential.

Original languageEnglish
JournalJournal of Physical Chemistry Letters
Volume4
Issue number3
Pages (from-to)388-392
Number of pages5
ISSN1948-7185
DOIs
Publication statusPublished - 2013
Externally publishedYes

Fingerprint

Dive into the research topics of 'Understanding trends in the electrocatalytic activity of metals and enzymes for CO<sub>2</sub> reduction to CO'. Together they form a unique fingerprint.

Cite this