Research paperComputational DFTComputed PhononTheoreticalQuantum Tunneling Enhanced Hydrogen Desorption from Graphene Surface: Atomic versus Molecular MechanismYangwu Tong, Yong Yang2025·10.1088/0256-307X/41/8/086801·arXiv:2502.11781AbstractWe study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption process of both hydrogen monomers and dimers. In the case of dimer desorption, two types of mechanisms, namely the traditional one-step desorption in the form of molecules (molecular mechanism), and the two-step desorption in the form of individual atoms (atomic mechanism) are studied and compared. For the ortho-dimers, the dominant desorption mechanism is found to switch from the molecular mechanism to the atomic mechanism above a critical temperature, which is respectively ~ 300 K and 200 K for H and D.Read more
Pristine graphene supercell used as the reference surface for hydrogen adsorption and desorption calculations.No measurements recordedSimulated Supercell DftCStudied MaterialExpand
Graphene supercell with one chemisorbed hydrogen atom (monomer).2 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with an ortho hydrogen dimer.5 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with a para hydrogen dimer.3 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with one chemisorbed deuterium atom (monomer).3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
Graphene supercell with an ortho deuterium dimer.3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
Graphene supercell with a para deuterium dimer.3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
Research paperComputational DFTComputed PhononTheoreticalQuantum Tunneling Enhanced Hydrogen Desorption from Graphene Surface: Atomic versus Molecular MechanismYangwu Tong, Yong Yang2025·10.1088/0256-307X/41/8/086801·arXiv:2502.11781AbstractWe study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption process of both hydrogen monomers and dimers. In the case of dimer desorption, two types of mechanisms, namely the traditional one-step desorption in the form of molecules (molecular mechanism), and the two-step desorption in the form of individual atoms (atomic mechanism) are studied and compared. For the ortho-dimers, the dominant desorption mechanism is found to switch from the molecular mechanism to the atomic mechanism above a critical temperature, which is respectively ~ 300 K and 200 K for H and D.Read more
Pristine graphene supercell used as the reference surface for hydrogen adsorption and desorption calculations.No measurements recordedSimulated Supercell DftCStudied MaterialExpand
Graphene supercell with one chemisorbed hydrogen atom (monomer).2 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with an ortho hydrogen dimer.5 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with a para hydrogen dimer.3 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with one chemisorbed deuterium atom (monomer).3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
Graphene supercell with an ortho deuterium dimer.3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
Graphene supercell with a para deuterium dimer.3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
Research paperComputational DFTComputed PhononTheoreticalQuantum Tunneling Enhanced Hydrogen Desorption from Graphene Surface: Atomic versus Molecular MechanismYangwu Tong, Yong Yang2025·10.1088/0256-307X/41/8/086801·arXiv:2502.11781AbstractWe study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption process of both hydrogen monomers and dimers. In the case of dimer desorption, two types of mechanisms, namely the traditional one-step desorption in the form of molecules (molecular mechanism), and the two-step desorption in the form of individual atoms (atomic mechanism) are studied and compared. For the ortho-dimers, the dominant desorption mechanism is found to switch from the molecular mechanism to the atomic mechanism above a critical temperature, which is respectively ~ 300 K and 200 K for H and D.Read more
Pristine graphene supercell used as the reference surface for hydrogen adsorption and desorption calculations.No measurements recordedSimulated Supercell DftCStudied MaterialExpand
Graphene supercell with one chemisorbed hydrogen atom (monomer).2 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with an ortho hydrogen dimer.5 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with a para hydrogen dimer.3 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with one chemisorbed deuterium atom (monomer).3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
Graphene supercell with an ortho deuterium dimer.3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
Graphene supercell with a para deuterium dimer.3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
Research paperComputational DFTComputed PhononTheoreticalQuantum Tunneling Enhanced Hydrogen Desorption from Graphene Surface: Atomic versus Molecular MechanismYangwu Tong, Yong Yang2025·10.1088/0256-307X/41/8/086801·arXiv:2502.11781AbstractWe study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption process of both hydrogen monomers and dimers. In the case of dimer desorption, two types of mechanisms, namely the traditional one-step desorption in the form of molecules (molecular mechanism), and the two-step desorption in the form of individual atoms (atomic mechanism) are studied and compared. For the ortho-dimers, the dominant desorption mechanism is found to switch from the molecular mechanism to the atomic mechanism above a critical temperature, which is respectively ~ 300 K and 200 K for H and D.Read more
Pristine graphene supercell used as the reference surface for hydrogen adsorption and desorption calculations.No measurements recordedSimulated Supercell DftCStudied MaterialExpand
Graphene supercell with one chemisorbed hydrogen atom (monomer).2 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with an ortho hydrogen dimer.5 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with a para hydrogen dimer.3 propertiesSimulated Supercell DftCStudied MaterialHReactant SpeciesExpand
Graphene supercell with one chemisorbed deuterium atom (monomer).3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
Graphene supercell with an ortho deuterium dimer.3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
Graphene supercell with a para deuterium dimer.3 propertiesSimulated Supercell DftCStudied MaterialDReactant SpeciesExpand
