Research article 2016
Mechanism of CO₂ reduction by H₂ on Ru(0001) and general selectivity descriptors for late-transition metal catalysts
Journal of Catalysis 343, 86–96 (2016)
Abstract
The mechanism of CO₂ reduction by H₂ at atmospheric pressure was investigated on Ru(0 0 0 1) by coupling density functional theory (DFT) calculations with mean-field microkinetic modeling. The initial CO₂ hydrogenation step leading to CH₄ production was shown to occur through CO₂ dissociation and subsequent hydrogenation of CO* to CHO*. The dissociation of CHO* to form CH* and O* was identified as the rate limiting step for CH₄ formation, while the rate limiting step for CO production through the reverse water gas shift reaction was identified as CO* desorption. Based on a scaling relations analysis of competing CHO* dissociation and CO* desorption, O* adsorption energy was found to be an effective descriptor of differences in selectivity between CO and CH₄ production previously observed on late-transition metal catalysts. These mechanistic insights provide critical information to guide the design of catalysts with tunable selectivity for CO₂ reduction by H₂ at atmospheric pressure.
Abstract source: Published article, Journal of Catalysis.
Cite this paper
Talin Avanesian; Gabriel S. Gusmão; Phillip Christopher. Mechanism of CO₂ reduction by H₂ on Ru(0001) and general selectivity descriptors for late-transition metal catalysts. Journal of Catalysis 343, 86–96 (2016). https://doi.org/10.1016/j.jcat.2016.03.016.
BibTeX
@article{avanesian2016co2,
title = {{Mechanism of CO$_2$ reduction by H$_2$ on Ru(0001) and general selectivity descriptors for late-transition metal catalysts}},
author = {Avanesian, Talin and Gusmão, Gabriel S. and Christopher, Phillip},
journal = {Journal of Catalysis},
year = {2016},
volume = {343},
pages = {86--96},
doi = {10.1016/j.jcat.2016.03.016}
}