DFT and AIMD simulation of hydrogen adsorption on Ni4 cluster embedded in multivacancy graphene

AMBRUSI, R.E.; ORAZI, V.; MARCHETTI, J.M.; ALFREDO JUAN; PRONSATO M.E.

Chile- Mexico- Evento Online

Conferencia; 2020 Express Conference on the Physics of Materials and its application in Energy and Environment; 2020

Hydrogen, as a renewable resource, produces a clean exhaust without any contaminants and it is energyefficientso it becomes one of the most promising ??green?? fuels [1].In the current energy research, there is a highly viable possibility to replace fossil fuels with hydrogen basedenergy systems, however, storage of hydrogen under appropriate conditions is the challenging problem. Currentstorage methods require either high pressures for pressurized hydrogen tanks or expensive cryogenic processesfor liquefied hydrogen, which are expensive and unsafe options [2]. In order to overcome this difficulty researchis being focused on low weight, low cost carbon based materials but hydrogen molecules only adsorb physicallyon the carbon surface. A way to overcome this difficulty is by adding transition metal (TM) atoms on thesurface. Studies report that the incorporation of TM atoms increases the binding ability of hydrogen by Kubasinteraction due to empty d‐orbitals [3]. In this sense, this graphene materials decorated with transition metalsconstitute a promising candidate for hydrogen storage applications [4].In the present work, DFT and AIMD calculations were used in order to evaluate the capacity for hydrogenstorage of a composed material constituted by a Ni4 cluster embedded in a three vacancy defected graphene.