Journal
CHEMPHYSCHEM
Volume 20, Issue 19, Pages 2506-2517Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201900666
Keywords
carbon monoxide oxidation; graphene; fuel gases; reaction mechanisms; surface
Funding
- National Natural Science Foundation of China [61674053]
- Natural Science Foundation of Henan Province [162300410325, 182300410178]
- key scientific and technological project of Henan province [182102210373]
- key Young Teachers of Henan Province [2017GGJS179]
- key Scientific Research Project of Henan College [20A140030]
- Science AMP
- Technology Innovation Talents in Universities of Henan Province [18HASTIT030]
- Open Research Fund of Zhengzhou Normal University
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Based on density functional theory (DFT) calculations, the formation geometries, stability and catalytic properties of single-atom iron anchored on xN-doped graphene (xN-graphene-Fe, x=1, 2, 3) sheet are systemically investigated. It is found that the different kinds and numbers of gas reactants can effectively regulate the electronic structure and magnetic properties of the 3 N-graphene-Fe system. For NO and CO oxidation reactions, the coadsorption configurations of NO/O-2 and CO/O-2 molecules on a reactive substrate as the initial state are comparably analyzed. The NO oxidation reactions through the Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms have relatively smaller energy barriers than those of the CO oxidation processes. In comparison, the preadsorbed 2NO reacting with 2CO molecules (2NO+2CO -> 2CO(2)+N-2) through ER reactions (<0.4 eV) are energetically more favorable processes. These results can provide beneficial references for theoretical studies on NO and CO oxidation and designing graphene-based catalyst for toxic gas removal.
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