Time-dependent density-functional study of hydrogen adsorption and scattering on graphene surfaces

Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident point significantly influences the hydrogen atom's kineti...

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Bibliographic Details
Published in:arXiv.org 2024-12
Main Authors: Taylor, Samuel S, Skoufis, Nicholas, Du, Hongbo, Covington, Cody, Varga, Kalman
Format: Article
Language:English
Subjects:
Adsorption
Density functional theory
Dynamic structural analysis
Energy transfer
Graphene
Hydrogen atoms
Kinetic energy
Potential energy
Projectiles
Scattering angle
Time dependence
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Summary:Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident point significantly influences the hydrogen atom's kinetic energy post-interaction, the vibrational dynamics of the graphene lattice, and the scattering angles. Incident points that do not directly collide with carbon atoms result in prolonged interaction times and reduced energy transfer, increasing the likelihood of overcoming the graphene's potential energy barrier and hydrogen atom adsorption. The study also explores the role of initial kinetic energy in determining adsorption, scattering, or transmission outcomes. These results emphasize the critical influence of initial parameters on the hydrogenation process and provide a foundation for future experimental validation and further exploration of hydrogen-graphene interactions.
ISSN:2331-8422