Vacancy-induced single-atom Ni supported on V−doped h−BN for dry reforming of methane: Reaction pathway reconstruction and coking resistance mechanism

Lijia Chen

doi:10.1016/j.mcat.2026.116251

Vacancy-induced single-atom Ni supported on V−doped h−BN for dry reforming of methane: Reaction pathway reconstruction and coking resistance mechanism

2026-08-01

0

PRE

AI

L

Lijia Chen

Z

Zhiling Huang

T

Tianhui Yu

Y

Yue Meng

Z

Zheming Ni

S

Shengjie Xia *

DOI：10.1016/j.mcat.2026.116251

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Abstract

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• N vacancies reconstruct interfacial structure, shifting oxygen transfer to OH*-assisted pathways. • C* + OH* → COH* barrier drops from 0.732 eV to 0.084 eV, suppressing coke formation. • CH* converts via OH*-mediated intermediates, avoiding deep dehydrogenation to C*. • N vacancies redirect surface H* consumption toward H2 rather than H2O formation. • Rate-determining step shifts from coke-prone C* generation to CH2* dehydrogenation.

Keywords:

N vacancy

Doping h−BN

Dry reforming of methane

Coking resistance

DFT

Vacancy-induced single-atom Ni supported on V−doped h−BN for dry reforming of methane: Reaction pathway reconstruction and coking resistance mechanism

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