Density functional theory and ab initio molecular dynamics investigation of hydronium interactions with graphene

dc.contributor.author	Mohammadi, S. S.
dc.contributor.author	Brennan, M.
dc.contributor.author	Oberoi, A.
dc.contributor.author	Vagh, H.
dc.contributor.author	Spencer, M.
dc.contributor.author	Kumar, T. J. D.
dc.contributor.author	Andrews, J.
dc.date.accessioned	2021-10-14T23:55:48Z
dc.date.available	2021-10-14T23:55:48Z
dc.date.issued	2021-10-15
dc.identifier.uri	http://localhost:8080/xmlui/handle/123456789/3046
dc.description.abstract	This study aims at generating fundamental knowledge of the interaction of hydrated protons (hydronium) with layered graphene materials. The adsorption mechanism is determined utilising Density Functional Theory (DFT) and ab initio Molecular Dynamics (MD) simulations. The initial results show dissociation of the hydronium ion to produce a proton bound to the graphene without significant structural change at 300 K. The remaining water molecule stays attracted to the chemisorbed hydrogen atom. Further simulations are required to determine the full hydrogen storage capacity of this system.	en_US
dc.language.iso	en_US	en_US
dc.subject	hydrogen storage	en_US
dc.subject	graphene	en_US
dc.subject	hydronium	en_US
dc.subject	proton flow battery	en_US
dc.subject	DFT	en_US
dc.subject	ab initio MD	en_US
dc.title	Density functional theory and ab initio molecular dynamics investigation of hydronium interactions with graphene	en_US
dc.type	Article	en_US