Dehydrogenation process of crumpled graphene using the Airebo and ReakhFF potentials: molecular dynamics

Abstract

The most commonly used potential for describing the interatomic interactions of carbon structures is the Airebo potential. It qualitatively reproduces the mechanical properties of such structures, describes the deformation behavior and the van der Waals interaction between the C-C and C-H atoms, for example, in the study of the physical sorption of hydrogen. However, the chemical sorption of hydrogen by carbon structures (during the formation of strong covalent bonds) cannot be studied using this potential, since it does not describe and does not take into account the electronic structure of a substance. To date, a fairly new interatomic potential of the reactive force-field (ReaxFF) has been developed, which makes it possible to simulate both covalent bonds and electrostatic interactions for various materials. But this potential poorly reflects deformation processes. Therefore, in this work, the Ayrebo potential is used to obtain a compressed structure of crumpled graphene for better hydrogen retention. And it also makes it possible to estimate the change in the physical sorption of hydrogen as a result of annealing of hydrogenated crumpled graphene. And with the help of the ReaxFF potential, the chemical sorption of hydrogen as a result of the temperature-deformation effect is investigated. Such a set of potentials makes it possible to more fully investigate the sorption capacity of crumpled graphene and evaluate the effect of deformation and temperature on it.

Speaker

Krylova Karina
1Institute for Metals Superplasticity Problems of the Russian Academy of Sciences
Ufa, Russia

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