Abstract:
Multiscale modeling of graphene hydrogenation under the action of an alternating electric field was carried out. Microscopic parameters describing hydrogen desorption were calculated based on molecular dynamics within the framework of the non-orthogonal tight-binding model. These parameters were used in the chemical kinetics equation, which allows describing the dynamic behavior of hydrogen concentration over macroscopic times. The possibility of controllably forming inhomogeneities in the hydrogen distribution on the graphene surface under the action of an external electric field was shown. Under conditions typical for graphene hydrogenation experiments (temperature 350 K, hydrogen saturation time 2 hours), the optimal frequency of the external electric field was 516 $\cdot$ 10$^{12}$ rad/s with an electric field amplitude in the range of 1–0.01 V/nm. The resonant action of such a field makes it possible to create regions on the graphene surface in which the hydrogen concentration is 3 – 0.02% of the maximum achieved in the absence of an electric field.
Keywords:hydrogenation of graphene, graphane, desorption, activation energy, molecular dynamics.
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