Research paperComputational DFTComputed PhononInteraction of oxygen with pristine and defective MoS₂ monolayersMurilo Kendjy Onita, Flavio Bento de Oliveira, Andréia Luisa da Rosa2023·10.48550/arxiv.2301.12337·arXiv:2301.12337AbstractFirst-principles calculations of oxygen adsorption in pristine and defective MoS₂ monolayers and subnanometer pores. The study examines chemical stability toward oxygen using density-functional theory and computes dissociation and diffusion barriers to understand oxidation and electronic properties at the atomic scale.Read more
Pristine 2H MoS₂ monolayer supercell used as the reference system.3 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Oxygen substituted MoS₂ monolayer with sulfur-site substitution at 11%, 22%, or 25% oxygen concentration.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Oxygen substitution plus Mo vacancy defect complex, including OS + VMo configurations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Oxygen substitution plus S vacancy defect complex, including OS + VS (far) and OS + VS (close) configurations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Pristine MoS₂ monolayer with adsorbed O₂ molecule and related vacancy/nanopore adsorption systems V₁Mo-O2, V₁Mo₆S-O2, V₁Mo₆S-3O2, V₂S-O2.13 propertiesSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Research paperComputational DFTComputed PhononInteraction of oxygen with pristine and defective MoS₂ monolayersMurilo Kendjy Onita, Flavio Bento de Oliveira, Andréia Luisa da Rosa2023·10.48550/arxiv.2301.12337·arXiv:2301.12337AbstractFirst-principles calculations of oxygen adsorption in pristine and defective MoS₂ monolayers and subnanometer pores. The study examines chemical stability toward oxygen using density-functional theory and computes dissociation and diffusion barriers to understand oxidation and electronic properties at the atomic scale.Read more
Pristine 2H MoS₂ monolayer supercell used as the reference system.3 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Oxygen substituted MoS₂ monolayer with sulfur-site substitution at 11%, 22%, or 25% oxygen concentration.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Oxygen substitution plus Mo vacancy defect complex, including OS + VMo configurations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Oxygen substitution plus S vacancy defect complex, including OS + VS (far) and OS + VS (close) configurations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Pristine MoS₂ monolayer with adsorbed O₂ molecule and related vacancy/nanopore adsorption systems V₁Mo-O2, V₁Mo₆S-O2, V₁Mo₆S-3O2, V₂S-O2.13 propertiesSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Research paperComputational DFTComputed PhononInteraction of oxygen with pristine and defective MoS₂ monolayersMurilo Kendjy Onita, Flavio Bento de Oliveira, Andréia Luisa da Rosa2023·10.48550/arxiv.2301.12337·arXiv:2301.12337AbstractFirst-principles calculations of oxygen adsorption in pristine and defective MoS₂ monolayers and subnanometer pores. The study examines chemical stability toward oxygen using density-functional theory and computes dissociation and diffusion barriers to understand oxidation and electronic properties at the atomic scale.Read more
Pristine 2H MoS₂ monolayer supercell used as the reference system.3 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Oxygen substituted MoS₂ monolayer with sulfur-site substitution at 11%, 22%, or 25% oxygen concentration.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Oxygen substitution plus Mo vacancy defect complex, including OS + VMo configurations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Oxygen substitution plus S vacancy defect complex, including OS + VS (far) and OS + VS (close) configurations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Pristine MoS₂ monolayer with adsorbed O₂ molecule and related vacancy/nanopore adsorption systems V₁Mo-O2, V₁Mo₆S-O2, V₁Mo₆S-3O2, V₂S-O2.13 propertiesSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Research paperComputational DFTComputed PhononInteraction of oxygen with pristine and defective MoS₂ monolayersMurilo Kendjy Onita, Flavio Bento de Oliveira, Andréia Luisa da Rosa2023·10.48550/arxiv.2301.12337·arXiv:2301.12337AbstractFirst-principles calculations of oxygen adsorption in pristine and defective MoS₂ monolayers and subnanometer pores. The study examines chemical stability toward oxygen using density-functional theory and computes dissociation and diffusion barriers to understand oxidation and electronic properties at the atomic scale.Read more
Pristine 2H MoS₂ monolayer supercell used as the reference system.3 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Oxygen substituted MoS₂ monolayer with sulfur-site substitution at 11%, 22%, or 25% oxygen concentration.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Oxygen substitution plus Mo vacancy defect complex, including OS + VMo configurations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Oxygen substitution plus S vacancy defect complex, including OS + VS (far) and OS + VS (close) configurations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
Pristine MoS₂ monolayer with adsorbed O₂ molecule and related vacancy/nanopore adsorption systems V₁Mo-O2, V₁Mo₆S-O2, V₁Mo₆S-3O2, V₂S-O2.13 propertiesSimulated Supercell DftMoS₂Studied MaterialO₂Reactant SpeciesExpand
