Incident angle dependence of reactions between graphene and hydrogen atom by molecular dynamics simulation

TL;DR

This study uses molecular dynamics simulations to explore how the incident angles of hydrogen atoms affect their reactions with graphene, revealing angle-dependent reaction rates and mechanisms.

Contribution

It provides new insights into the angle dependence of hydrogen-graphene reactions using classical MD simulations with a modified REBO potential.

Findings

Reaction rates depend strongly on polar angle θ.

Reflection rate increases with θ.

Adsorption rate varies with θ due to potential barrier structure.

Abstract

Incident angle dependence of reactions between graphene and hydrogen atoms are obtained qualitatively by classical molecular dynamics simulation under the NVE condition with modified Brenner reactive empirical bond order (REBO) potential. Chemical reaction depends on two parameters, i.e., polar angle $\theta$ and azimuthal angle $\phi$ of the incident hydrogen. From the simulation results, it is found that the reaction rates strongly depend on polar angle $\theta$. Reflection rate becomes larger with increasing $\theta$, and the $\theta$ dependence of adsorption rate is also found. The $\theta$ dependence is caused by three dimensional structure of the small potential barrier which covers adsorption sites. $\phi$ dependence of penetration rate is also found for large $\theta$.