Screening performance of methane activation over atomically dispersed metal catalysts on defective boron nitride monolayers: A density functional theory study

Xiao-Ming Cao*, Haijin Zhou, Liyang Zhao, Xuning Chen, Peijun Hu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Methane (CH4) controllable activation is the key process for CH4 upgrading, which is sensitive to the surface oxygen species. The high thermal conductivity and superb thermal stability of the hexagonal boron nitride (h-BN) sheet makes a single transition metal atom doped hexagonal boron nitride monolayer (TM-BN) possible to be a promising material for catalyzing methane partial oxidation. The performances of 24 TM-BNs for CH4 activation are systematically investigated during the CH4 oxidation by means of first-principles computation. The calculation results unravel the periodic variation trends for the stability of TM-BN, the adsorption strength and the kind of O2 species, and the resulting CH4 activation performance on TM-BNs. The formed peroxide O2 2− of which the OO bond could be broken and O− anions are found to be reactive oxygen species for CH4 activation under the mild conditions. It is found that the redox potential of TM center, including its valence electron number, coordination environment, and the work function of TM-BN, is the underlying reason for the formation of different oxygen species and the resulting activity for CH4 oxidative dehydrogenation.
Original languageEnglish
Pages (from-to)1972-1976
JournalChinese Chemical Letters
Volume32
Issue number6
Early online date10 Sep 2020
DOIs
Publication statusPublished - Jun 2021

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