title: Theoretical prediction of carbon dioxide reduction to methane at coordinatively unsaturated ferric site in the presence of Cu impurities.
abstract: Based on first principles calculations, we have found that the reducibility of a polar FeO(111) surface can be improved by incorporating some Cu dopants. The resulting coordinatively unsaturated ferric site could effectively reduce carbon dioxide to methane in a H2 atmosphere.
authors.affiliation: Bremen Center for Computational Materials Science, Universität Bremen, Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Jianping
authors.initials: J
authors.lastname: Xiao
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim