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Catalytic Functionalization of Hexagonal Boron Nitride for Oxidation and Epoxidation Reactions by Molecular Oxygen

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Title: Catalytic Functionalization of Hexagonal Boron Nitride for Oxidation and Epoxidation Reactions by Molecular Oxygen
Authors: Gao, Min Browse this author
Wang, Ben Browse this author
Tsuneda, Takao Browse this author →KAKEN DB
Lyalin, Andrey Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Issue Date: 9-Sep-2021
Publisher: American Chemical Society
Journal Title: Journal of physical chemistry c
Volume: 125
Issue: 35
Start Page: 19219
End Page: 19228
Publisher DOI: 10.1021/acs.jpcc.1c04661
Abstract: The mechanism of catalytic oxidation of carbon monoxide and epoxidation of ethylene by molecular oxygen adsorbed on the carbon-doped hexagonal boron nitride (h-BN) is investigated theoretically. The energy profiles and the dependence of the activation barriers on the distance between the doped carbon atoms are analyzed. It is shown that the considered oxidation and epoxidation reactions can occur not only on the B atom sites in the close vicinity to the C dopant but also at relatively large distances from the C dopant. Therefore, C-B/h-BN possesses many active sites, and it is possible to achieve a wide activation area (similar to 5.0 A from the doped C) of the catalyst at a small concentration of C. The results of calculations demonstrate that the reaction intermediates along these reaction pathways are slightly destabilized with an increase in the distance from the doped C atom; however, the reaction barriers remain mainly intact. Therefore, C doping of h-BN is a highly promising way for catalytic functionalization of the inert h-BN-based materials for oxidation and epoxidation reactions by molecular oxygen.
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright c American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Type: article (author version)
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 高 敏

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