首页|Quantum Tunneling Enhanced Hydrogen Desorption from Graphene Surface:Atomic versus Molecular Mechanism
Quantum Tunneling Enhanced Hydrogen Desorption from Graphene Surface:Atomic versus Molecular Mechanism
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We study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calcula-tions,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～300K and 200 K for H and D,respectively.
童洋武、杨勇
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Science Island Branch of Graduate School,University of Science and Technology of China,Hefei 230026,China
Key Lab of Photovoltaic and Energy Conservation Materials,Institute of Solid State Physics,HFIPS,Chinese Academy of Sciences,Hefei 230031,China
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