DFT Study on Reaction Mechanism of Methanol Steam Reforming on MoS2(100)

As an excellent organic hydrogen energy storage medium with a high hydrocarbon ratio, methanol has a promising application prospect in on-board hydrogen production. Molybdenum-based catalysts, such as MoS 2 , have special electronic structure and exhibit catalytic performance similar to noble metals. At present, the reaction mechanism of methanol steam reforming (MSR) on the molybdenum sulfide is still unclear. In this work, DFT calculations were applied to examine the adsorption properties of the reactants, intermediates and products, to identify the transition state of reactions involved, and to explore the reaction mechanism of MSR on MoS 2 (100). It was found that the most probable path of carbon deposition is: CH 3 OH→CH 2 OH→CH 2 →CH→C. And the most probable path of methane formation is: CH 3 OH→CH 3 →CH 4 . The most advantageous reaction path is CH 3 OH→CH 3 O→ HCHO→CHO→HCOOH→COOH→CO 2 .