Atom controlled sub-nanometer MoS2 pores have been recently fabricated. Oxidative environments are of particular interest for MoS2 applications in electronics, sensing and energy storage. In this work we carried out first-principles calculations of oxygen adsorption in plain and sub-nanometer MoS2 nanopores. The chemical stability of the layers and pores towards oxygen was verified using density-functional theory. Dissociation and diffusion barriers have been calculated in order to understand surface and pore oxidation and its electronic properties at the atomic scale, which opens the path for future investigations of MoS2 pores in a realistic environment.
@article{arxiv.2301.12337,
title = {Interaction of oxygen with pristine and defective MoS2 monolayers},
author = {Murilo Kendjy Onita and Flavio Bento de Oliveira and Andreia Luisa da Rosa},
journal= {arXiv preprint arXiv:2301.12337},
year = {2023}
}