Mechanistic study of a CO-free pathway in the methanol oxidation reaction over oxygen vacancies in NiOOH.

ABSTRACT: The methanol oxidation reaction is a key reaction in direct methanol fuel cells. Prior research indicates that if oxygen vacancies in NiOOH serve as the active sites, the methanol oxidation mainly proceeds through the formate-involving pathway, which is a CO-free pathway, distinct from the conventional path over transition metal catalysts, though the fundamental reason for this suppressed CO formation is unclear. Herein, we report density functional theory calculations, through which we uncover the underlying reasons for this alternate path of methanol oxidation over the oxygen vacancies in NiOOH. We find that the existence of oxygen vacancies in NiOOH affects the adsorption configuration of adsorbates and that the interfacial charge transfer is minimal for CHO and CO intermediates. In add

SUBMITTER: Ho T 

PROVIDER: S-EPMC12521970 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature