Performance Exploration of Ni-Doped MoS in CO Hydrogenation to Methanol.

The preparation of methanol chemicals through CO and H gas is a positive measure to achieve carbon neutrality. However, developing catalysts with high selectivity remains a challenge due to the irreversible side reaction of reverse water gas shift (RWGS), and the low-temperature characteristics of CO hydrogenation to methanol. In-plane sulfur vacancies of MoS can be the catalytic active sites for CHOH formation, but the edge vacancies are more inclined to the occurrence of methane.

Theoretical study on the activation of C-H bond in ethane by PdX (X = F, Cl, Br, H, and CH) in the gas phase.

The mechanism of C-H bond activation of ethane was catalyzed by palladium halide cations (PdX (X = F, Cl, Br, H, and CH)), which was investigated using density functional theory (DFT) at B3LYP level. The reaction mechanism was taken into account in triplet and singlet spin state potential energy surfaces. For PdF, PdCl, and PdBr, the high spin states were the ground states, whereas the ground states were the low spin states in PdH and PdCH.