2 papers
cond-mat.mtrl-sci2024
Hydrogen storage in pristine and Janus transition-metal dichalcogenide monolayers: electronic origins, coverage effects, and finite-temperature stability
Flavio Bento de Oliveira, Gabriel Elyas Gama Araujo, Andreia Luisa da Rosa
Here, we present a systematic first-principles study of hydrogen adsorption on pristine and Janus MX2 and MSSe monolayers (M = Ni, Pd, Pt; X = S, Se), combining density-functional…
cond-mat.mtrl-sci2023
Interaction of oxygen with pristine and defective MoS2 monolayers
Murilo Kendjy Onita, Flavio Bento de Oliveira, Andreia Luisa da Rosa
Atom controlled sub-nanometer MoS pores have been recently fabricated. Oxidative environments are of particular interest for MoS applications in electronics, sensing and en…