Effects of P:Ni Ratio on Methanol Steam Reforming on Nickel Phosphide Catalysts.

ABSTRACT: This study investigates the influence of the phosphorus-to-nickel (P:Ni) ratio on methanol steam reforming (MSR) over nickel phosphide catalysts using density functional theory (DFT) calculations. The catalytic behavior of Ni(111) and Ni₁₂P₅(001) surfaces was explored and contrasted to our previous results from research on Ni₂P(001). The DFT-predicted barriers reveal that Ni(111) predominantly favors the methanol decomposition route, where methanol is converted into carbon monoxide through a stepwise pathway involving CH₃OH* → CH₃O* → CH₂O* → CHO* → CO*. On the other hand, Ni₁₂P₅ with a P:Ni atomic ratio of 0.42 (5:12) exhibits a substantial increase in selectivity towards methanol steam reforming (MSR)

SUBMITTER: Almithn A 

PROVIDER: S-EPMC10459788 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature