Theoretical study on the catalytic properties of single-atom catalyst stabilised on silicon-doped graphene sheets |
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Authors: | Weiguang Chen Gao Zhao Bingjie Wu Da Teng |
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Institution: | Quantum materials research Center, College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, People’s Republic of China |
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Abstract: | ABSTRACTThe stable configurations, electronic structures and catalytic activities of single-atom metal catalyst anchored silicon-doped graphene sheets (3Si-graphene-M, M?=?Ni and Pd) are investigated by using density functional theory calculations. Firstly, the adsorption stability and electronic property of different gas reactants (O2, CO, 2CO, CO/O2) on 3Si-graphene-M substrates are comparably analysed. It is found that the coadsorption of O2/CO or 2CO molecules is more stable than that of the isolated O2 or CO molecule. Meanwhile, the adsorbed species on 3Si-graphene-Ni sheet are more stable than those on the 3Si-graphene-Pd sheet. Secondly, the possible CO oxidation reactions on the 3Si-graphene-M are investigated through Eley–Rideal (ER), Langmuir–Hinshelwood (LH) and new termolecular Eley–Rideal (TER) mechanisms. Compared with the LH and TER mechanisms, the interaction between 2CO and O2 molecules (O2?+?CO → CO3, CO3?+?CO → 2CO2) through ER reactions (< 0.2?eV) are an energetically more favourable. These results provide important reference for understanding the catalytic mechanism for CO oxidation on graphene-based catalyst. |
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Keywords: | Graphene Single-atom catalyst Electronic property CO oxidation Reaction mechanism |
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