A reaction route network for methanol decomposition on a Pt(111) surface

A reaction route network for the decomposition reaction of methanol on a Pt(111) surface was constructed by using the artificial force-induced reaction (AFIR) method, which can search for reaction paths automatically and systematically. Then, the network was kinetically analyzed by applying the rate constant matrix contraction (RCMC) method. Specifically, the time hierarchy of the network, the time evolution of the population initially given to CH3OH to the other species on the network, and the most favorable route from CH3OH to major and minor products were investigated by the RCMC method. Consistently to previous studies, the major product on the network was CO+4H, and the most favorable route proceeded through the following steps: CH3OH -> CH2OH+H -> HCOH+2H -> HCO+3H -> CO+4H. Furthermore, paths to byproducts found on the network and their kinetic importance were discussed. The present procedure combining AFIR and RCMC was thus successful in explaining the title reaction without using any information on its product or the reaction mechanism.

Automated summary

The reaction route network of methanol decomposition on a Pt(111) surface was constructed using the AFIR method and kinetically analyzed with the RCMC method. The major product was identified as CO+4H, and the most favorable reaction pathway involved several steps. Additionally, paths to byproducts on the network and their kinetic importance were discussed.