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Insights into the electronic property and reactive activity of graphene-like BC3 supported metal catalysts

Abstract

Graphene-like BC3 monolayer as new two-dimension nanomaterial with many unique properties that is still largely unknown. Firstly, we investigate the adsorption behaviors for different metal adatoms (Mo, Pd, Pt and Au) absorbed on pristine and defective BC3 (pri- and D-BC3) by using first-principles calculations. It is found that the small barriers of metal adatoms are more likely diffuse on pri-BC3 sheet, yet metal atoms doped BC3 systems (MD-BC3) exhibit high stability. Secondly, the adsorption of O2 molecule has larger stability than that of CO and then regulates the electronic structures and magnetic properties of MD-BC3 systems. Moreover, the possible reaction processes of CO oxidation on the Mo-BC3 substrate are systematically investigated through the Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) mechanisms. For the ER mechanism, the preadsorbed O2 reacting with CO to form CO3 or OOCO complex has smaller energy barrier (˂ 0.30 eV) than that of LH reaction. In comparison, the dissociative adsorption of O2 on Mo-BC3 sheet as starting step is an energetically more favorable process and then the generated Oads atoms easily interact with two CO molecules by ER reactions. This study provides insights into the physical property and chemical reactivity of BC3-based nanomaterials.

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Publication details

The article was received on 14 Mar 2018, accepted on 13 Apr 2018 and first published on 16 Apr 2018


Article type: Paper
DOI: 10.1039/C8NJ01272E
Citation: New J. Chem., 2018, Accepted Manuscript
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    Insights into the electronic property and reactive activity of graphene-like BC3 supported metal catalysts

    Y. Tang, J. Zhou, H. Zhang, H. Chai, Y. Li and X. Dai, New J. Chem., 2018, Accepted Manuscript , DOI: 10.1039/C8NJ01272E

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