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Strain engineering on graphene towards tunable and reversible hydrogenation
Graphene is the extreme material for molecular sensory and hydrogen storage
applications because of its two-dimensional geometry and unique
structure-property relationship. In this Letter, hydrogenation of graphene is
discussed in the extent of intercoupling between mechanical deformation and
electronic configuration. Our first principles calculation reveals that the
atomic structures, binding energies, mechanical and electronic properties of
graphene are significantly modified by the hydrogenation and applied strain.
Under an in-plane strain of 10 %, the binding energies of hydrogen on graphene
can be improved by 53.89 % and 23.56 % in the symmetric and anti-symmetric
phase respectively. Furthermore the instability of symmetrically bound hydrogen
atoms under compression suggests a reversible storage approach of hydrogen. In
the anti-symmetric phase, the binding of hydrogen breaks the sp2 characteristic
of graphene, which can be partly recovered at tensile strain. A charge density
based analysis unveils the underline mechanisms. The results reported here
offer a way not only to tune the binding of hydrogen on graphene in a
controllable and reversible manner, but also to engineer the properties of
graphene through a synergistic control through mechanical loads and hydrogen
doping
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