New paper out! Our DFT study on the direct synthesis of acetic acid from CH₄ and CO₂ has been published in ChemComm

We are delighted to share that our research on the direct synthesis of acetic acid from Methane and CO₂ has been accepted for publication in ChemComm.

This work presents a sustainable catalytic strategy to transform two major greenhouse gases, methane and CO₂, into value-added products, contributing to global efforts toward carbon neutrality and energy transition.

Using first-principles density functional theory (DFT) calculations, we designed and evaluated a series of silicon-promoted transition-metal single-atom transition metal catalysts (Mn, Fe, Co, Ni) supported on two-dimensional materials (GR, N₄@GR, h-BN, P). Among these, Ni–Si@h-BN emerges as a highly effective single-site catalyst for acetic acid formation. The reaction mechanism was further elucidated using the span model, providing direct insight into the catalytic cycle and turnover-determining steps.

DOI: 10.1039/D5CC04864H

#Greenhouse Gas #Catalysis # Direct C-C coupling #Sustainability