Elucidating the role of oxygen coverage in CO2 reduction on Mo2C

Mudit Dixit, Xi Peng, Marc D. Porosoff, Heather D. Willauer, Giannis Mpourmpakis

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


Molybdenum carbide (Mo2C) is a promising and low-cost catalyst for the conversion of CO2 to CO. However, the underpinning mechanism occurring on the catalyst surface and the understanding of the catalyst structure under the reaction conditions is still elusive. In this study, we employ first principles calculations to understand the CO2 dissociation mechanism on β-Mo2C (001) under different oxygen coverage on the catalyst surface (oxycarbide). Our results demonstrate that with increasing oxygen coverage, there is an electronic modification on the catalyst surface (e.g. d-band shift on Mo atoms), that in turn, tunes the interactions of the adsorbates and the CO2 dissociation barriers. Interestingly, we reveal linear relationships between the oxygen coverage and electronic modification with the reactivity of the catalyst. We show that CO2 can adsorb and dissociate on the oxygen covered Mo2C surface, even in the presence of surface oxygen up to 0.5 monolayer (ML). Our results rationalize a series of experimental observations.

Original languageEnglish
Pages (from-to)5521-5529
Number of pages9
JournalCatalysis Science and Technology
Issue number23
StatePublished - 2017
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2017 The Royal Society of Chemistry.


This work was supported by the U.S. Naval Research Laboratory (NRL) and in part by the University of Pittsburgh Center for Research Computing through the resources provided.

FundersFunder number
University of Pittsburgh
U.S. Naval Research Laboratory


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