A novel structure of graphene deposited Ni (111) substrate to enhance the hydrogen adsorption and dissociation: Atomic insights from ReaxFF molecular dynamics simulations and DFT calculations

Q Cheng and D Sopu and JL Zhang and AN Conejo and YZ Wang and J Eckert and ZJ Liu, APPLIED SURFACE SCIENCE, 671, 160739 (2024).

DOI: 10.1016/j.apsusc.2024.160739

In this work, a single-graphene deposited Ni (1 11) surface has been constructed to study the adsorption and dissociation processes of hydrogen. On the premise of using DFT calculations to verify the rationality of the parameters, ReaxFF molecular dynamics was performed to simulate the reaction of hydrogen on different surfaces and to check whether hydrogen could penetrate graphene and diffuse into the Ni substrate. We found that the Ni substrate affects the surface properties of graphene, accelerating hydrogen adsorption and promoting dissociation. This effect only applies to single-layer graphene which, compared to the original graphene, increases the adsorption efficiency by a factor of 4 and promotes the dissociation of 10% of the hydrogen. It is worth noting that the position of hydrogen dissociation was exactly the ripples where the deposition of a single layer occurred on the graphene.

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