Steps Control the Dissociation of CO2 on Cu(100)
Journal article, 2018

CO2 reduction reactions, which provide one route to limit the emission of this greenhouse gas, are commonly performed over Cu-based catalysts. Here, we use ambient pressure X-ray photoelectron spectroscopy together with density functional theory to obtain an atomistic understanding of the dissociative adsorption of CO2 on Cu(100). We find that the process is dominated by the presence of steps, which promote both a lowering of the dissociation barrier and an efficient separation between adsorbed O and CO, reducing the probability for recombination. The identification of steps as sites for efficient CO2 dissociation provides an understanding that can be used in the design of future CO2 reduction catalysts.


Benjamin Hagman

Lund University

Alvaro Posada Borbon

Chalmers, Physics, Chemical Physics

Andreas Schaefer

Chalmers, Chemistry and Chemical Engineering, Applied Chemistry

Mikhail Shipilin

Stockholm University

Chu Zhang

Lund University

Lindsay Merte

Malmö university

Anders Hellman

Chalmers, Physics, Chemical Physics

Edvin Lundgren

Lund University

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Johan Gustafson

Lund University

Journal of the American Chemical Society

0002-7863 (ISSN) 1520-5126 (eISSN)

Vol. 140 40 12974-12979

Atomistic Design of Catalysts

Knut and Alice Wallenberg Foundation (KAW2015.0058), 2016-01-07 -- 2021-06-30.

Subject Categories

Physical Chemistry

Other Physics Topics

Other Chemistry Topics

Condensed Matter Physics


C3SE (Chalmers Centre for Computational Science and Engineering)





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