Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 85, Issue -, Pages 323-330Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2018.09.012
Keywords
CO oxidation; Boron nitride nanosheet; Eley-Rideal (ER) mechanism; Langmuir-Hinshelwood (LH) mechanism; Graphene
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Density functional theory calculations are performed to compare catalytic oxidation of CO molecule over Al- and P-embedded hexagonal boron nitride nanosheet (h-BN). It is found that the Al and P adatom can be stably anchored on the boron-vacancy site of h-BN, as evidenced by a relatively large adsorption energy and charge-transfer value. According to our findings, the oxidation of CO over these surfaces proceeds via the Langmuir-Hinshelwood mechanism, followed by the elimination of the remaining atomic O by another CO molecule. Meanwhile, the stronger adsorption of O-2 than CO avoids poisoning of the active site of both surfaces. The results of the present study indicate that Al-doped h-BN exhibits higher catalytic activity for CO oxidation than P-doped one, which may provide a valuable guidance on design metal-free catalysts to remove toxic CO molecules. (C) 2018 Elsevier Inc. All rights reserved.
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