Density Functional Theory Study of Methanol Steam Reforming on Pt₃Sn(111) and the Promotion Effect of a Surface Hydroxy Group.

ABSTRACT: Methanol steam reforming (MSR) is studied on a Pt₃Sn surface using the density functional theory (DFT). An MSR network is mapped out, including several reaction pathways. The main pathway proposed is CH₃OH + OH → CH₃O → CH₂O → CH₂O + OH → CH₂OOH → CHOOH → COOH → COOH + OH → CO₂ + H₂O. The adsorption strengths of CH₃OH, CH₂O, CHOOH, H₂O and CO₂ are relatively weak, while other intermediates are strongly adsorbed on Pt₃Sn(111). H₂O decomposition to OH is the rate-determining step on Pt₃Sn(111). The promotion effect of the OH group is remarkable on the conversions of CH₃OH, CH₂O and trans-COOH. In part

SUBMITTER: He P 

PROVIDER: S-EPMC10857296 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature