Research paperComputational MultiscaleHydrogen Transport Between Layers of Transition Metal-DichalcogenidesIsmail Eren, Yun An, Agnieszka B. Kuc2023·10.48550/arxiv.2308.03418·arXiv:2308.03418AbstractHydrogen transport and self-diffusion between layers of transition-metal dichalcogenides were investigated using well-tempered metadynamics simulations. The study examined how composition and stacking affect free-energy barriers and diffusion coefficients for H atoms between layered TMDC bulk materials, including MoS2, MoSe2, WS2, WSe2, NbS2, and InSe, and compared high-symmetry stackings of MoS2.Read more
Simulated bulk Hhh-MoS₂ with an interlayer H atom for hydrogen transport calculations.34 propertiesSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-MoSe₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftMoSe₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-WS₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftWS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-WSe₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftWSe₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk HXh-NbS₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftNbS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-beta-InSe with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftInSeStudied MaterialHAdsorbate SpeciesExpand
Simulated MoS₂ bulk in HXh stacking with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated MoS₂ bulk in RMh stacking with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated 3R-MoS₂ bulk with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Research paperComputational MultiscaleHydrogen Transport Between Layers of Transition Metal-DichalcogenidesIsmail Eren, Yun An, Agnieszka B. Kuc2023·10.48550/arxiv.2308.03418·arXiv:2308.03418AbstractHydrogen transport and self-diffusion between layers of transition-metal dichalcogenides were investigated using well-tempered metadynamics simulations. The study examined how composition and stacking affect free-energy barriers and diffusion coefficients for H atoms between layered TMDC bulk materials, including MoS2, MoSe2, WS2, WSe2, NbS2, and InSe, and compared high-symmetry stackings of MoS2.Read more
Simulated bulk Hhh-MoS₂ with an interlayer H atom for hydrogen transport calculations.34 propertiesSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-MoSe₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftMoSe₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-WS₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftWS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-WSe₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftWSe₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk HXh-NbS₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftNbS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-beta-InSe with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftInSeStudied MaterialHAdsorbate SpeciesExpand
Simulated MoS₂ bulk in HXh stacking with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated MoS₂ bulk in RMh stacking with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated 3R-MoS₂ bulk with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Research paperComputational MultiscaleHydrogen Transport Between Layers of Transition Metal-DichalcogenidesIsmail Eren, Yun An, Agnieszka B. Kuc2023·10.48550/arxiv.2308.03418·arXiv:2308.03418AbstractHydrogen transport and self-diffusion between layers of transition-metal dichalcogenides were investigated using well-tempered metadynamics simulations. The study examined how composition and stacking affect free-energy barriers and diffusion coefficients for H atoms between layered TMDC bulk materials, including MoS2, MoSe2, WS2, WSe2, NbS2, and InSe, and compared high-symmetry stackings of MoS2.Read more
Simulated bulk Hhh-MoS₂ with an interlayer H atom for hydrogen transport calculations.34 propertiesSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-MoSe₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftMoSe₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-WS₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftWS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-WSe₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftWSe₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk HXh-NbS₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftNbS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-beta-InSe with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftInSeStudied MaterialHAdsorbate SpeciesExpand
Simulated MoS₂ bulk in HXh stacking with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated MoS₂ bulk in RMh stacking with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated 3R-MoS₂ bulk with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Research paperComputational MultiscaleHydrogen Transport Between Layers of Transition Metal-DichalcogenidesIsmail Eren, Yun An, Agnieszka B. Kuc2023·10.48550/arxiv.2308.03418·arXiv:2308.03418AbstractHydrogen transport and self-diffusion between layers of transition-metal dichalcogenides were investigated using well-tempered metadynamics simulations. The study examined how composition and stacking affect free-energy barriers and diffusion coefficients for H atoms between layered TMDC bulk materials, including MoS2, MoSe2, WS2, WSe2, NbS2, and InSe, and compared high-symmetry stackings of MoS2.Read more
Simulated bulk Hhh-MoS₂ with an interlayer H atom for hydrogen transport calculations.34 propertiesSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-MoSe₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftMoSe₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-WS₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftWS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-WSe₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftWSe₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk HXh-NbS₂ with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftNbS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated bulk Hhh-beta-InSe with an interlayer H atom for hydrogen transport calculations.8 propertiesSimulated Supercell DftInSeStudied MaterialHAdsorbate SpeciesExpand
Simulated MoS₂ bulk in HXh stacking with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated MoS₂ bulk in RMh stacking with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
Simulated 3R-MoS₂ bulk with an interlayer H atom.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialHAdsorbate SpeciesExpand
