▎ 摘　　要

Direct conversion of methane (CH4) to methanol (CH3OH) still remains a tremendous challenge in the field of catalysis because of the high CH3-H bond strength. Using density functional theory calculations, we explored that Co atoms embedded in graphene (Co-1/G) improved the catalytic performance relative to other metals embedding (Mn, Ni, W, and V) in the conversion of CH4. Co-1/G showed excellent activity for the activation of C-H bond with the energy barrier of only 0.80 eV. Meanwhile, Co-1/G exhibited remarkable selectivity for the conversion of CH4 to CH3OH with the energy barrier of 0.70 eV, significantly lower than that of other by-products (1.17 eV). In addition, the existence of H2O molecules increased the energy barrier of the activation of C-H bond from 0.80 to 1.02 eV due to the hydrogen bond. The findings provide a new route to understanding and designing highly efficient catalysts for the direct conversion of CH4 to CH3OH.