Role of sulfur vacancies in MoS₂ monolayers in stabilizing Co atoms for efficient CO oxidation.

ABSTRACT: By performing first-principles calculations, a MoS₂ monolayer with a Co atom doped at the sulfur defect (Co-^SMoS₂) was investigated as a single-atom catalyst (SAC) for CO oxidation. The Co atom is strongly constrained at the S-vacancy site of MoS₂ without forming clusters by showing a high diffusion energy barrier, ensuring good stability to catalyze CO oxidation. The CO and O₂ adsorption behavior on Co-^SMoS₂ surface and four reaction pathways, namely, the Eley-Rideal (ER), Langmuir-Hinshelwood (LH), trimolecular Eley-Rideal (TER) as well as the New Eley-Rideal (NER) mechanisms are studied to understand the catalytic activity of Co-^SMoS₂ for CO oxidation. The CO oxidation is more likely to pr

SUBMITTER: Li M 

PROVIDER: S-EPMC9635436 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature