The thermodynamic and kinetic properties of hydrogen dimers on graphene

Abstract

The thermodynamic and kinetic properties of hydrogen adatoms on graphene are important to the materials and devices based on hydrogenated graphene. Hydrogen dimers on graphene with coverages varying from 0.040 to 0.111 ML (1.0 ML $=3.8\times 10^{15}$cm${}^{-2}$) were considered in this report. The thermodynamic and kinetic properties of H, D and T dimers were studied by ab initio simulations. The vibrational zero-point energy corrections were found to be not negligible in kinetics, varying from 0.038 (0.028, 0.017) to 0.257 (0.187, 0.157) eV for H (D, T) dimers. The isotope effect exhibits as that the kinetic mobility of a hydrogen dimer decreases with increasing the hydrogen mass. The simulated thermal desorption spectra with the heating rate $\alpha =1.0$ K/s were quite close to experimental measurements. The effect of the interaction between hydrogen dimers on their thermodynamic and kinetic properties were analyzed in detail.

submitted to Surface Science

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Control of graphene's properties by reversible hydrogenation
• Graphane: a two-dimensional hydrocarbon
• Understanding adsorption of hydrogen atoms on graphene
• Long-Range Interaction Between Adatoms in Graphene
• Ab initio simulations of the kinetic properties of the hydrogen monomer on graphene
• A kinetic Monte Carlo study of desorption of H2 from graphite (0001)

Cited by in corpus (2)

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