4.5 Article

Efficient metal overlayer catalysts on the Nb2C monolayer for CO oxidation from first-principles screening

Journal

JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 32, Issue 17, Pages -

Publisher

IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/ab69a0

Keywords

Nb2C; MXene; CO oxidation; PEMFCs; metal overlayer

Funding

  1. National Natural Science Foundation of China [11874141, U1804130, 11904084, 11474086]
  2. Henan Overseas Expertise Introduction Center for Discipline Innovation [CXJD2019005]

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Based on the first-principles calculation, the configurations of different metal overlayers on the monolayer Nb2C (MXene) (M-ML/Nb2C) (M = Rh, Ir, Pd, Pt, Ag, Au) were studied aiming to find a kind of complex system with high CO-tolerance and high CO conversion efficiency. Combined with the stability of the composite systems and their adsorption properties on small gas molecules, Ag-ML/Nb2C was screened out and further tested for CO oxidation reaction. By comparing the energy barriers of different reaction pathways, we concluded that CO oxidation reaction could be carried out on Ag-ML/Nb2C var the LH mechanism with a small energy barrier of 0.35 eV. The rate-determining step was the oxidation of CO by the adsorbed oxygen atom. The Ag-ML/Nb2C showed good activity for CO oxidation, which would provide a theoretical basis for designing the electrode material for the proton exchange membrane fuel cells (PEMFCs).

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