Water dissociation and association on mirror twin boundaries in two-dimensional MoSe₂: insights from density functional theory calculations.

ABSTRACT: The adsorption and dissociation of water molecules on two-dimensional transition metal dichalcogenides (TMDs) is expected to be dominated by point defects, such as vacancies, and edges. At the same time, the role of grain boundaries, and particularly, mirror twinboundaries (MTBs), whose concentration in TMDs can be quite high, is not fully understood. Using density functional theory calculations, we investigate the interaction of water, hydroxyl groups, as well as oxygen and hydrogen molecules with MoSe₂ monolayers when MTBs of various types are present. We show that the adsorption of all species on MTBs is energetically favorable as compared to that on the basal plane of pristine MoSe₂, but the interaction with Se vacancies is stronger. We further assess the energeti

SUBMITTER: Joseph T 

PROVIDER: S-EPMC9419107 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature