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Updated: Jan 12, 2026

Temperature-programmed Deoxygenation of Acetic Acid on Molybdenum Carbide Catalysts
Published on: February 7, 2017
First-principles insights into the direct synthesis of acetic acid from CH4 and CO2 over TM-Si@2D catalysts
Mingyuan Zhang1, Linxia Cui1, Yang Jiang1
1School of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot, Inner Mongolia 010021, China. haohaigang@imu.edu.cn.
Abstract:
The direct synthesis of acetic acid from natural gases has attracted great attention. However, achieving selective C-C coupling remains a major challenge. We designed doped single-atom transition metal catalysts on 2D materials, guided by DFT calculations on the reaction pathways for acetic acid synthesis via CH4/CO2 coupling. Among the catalysts examined, Ni-Si@h-BN shows strong electron synergy in CH4 activation and C-C coupling under the E-R mechanism, confirmed by kinetics.
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