International Journal of Hydrogen Energy

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

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2020

0360-3199

Hydrogen adsorption stability, geometry, electronic structureand mechanism has been investigated on Ni4 cluster embedded in graphenewith three, four and six vacancies by density functional theory (DFT)calculations. An energetic analysis of hydrogen adsorption by addition ofone to four H2 molecules was performed for each system in order todetermine their hydrogen storage capacity. Dispersion force contributionto the adsorption energy is quantitative evaluated to know whether H2molecules adsorption behavior is dominated by chemical or van der Waalsinteractions. A further analysis of this type of interactions is alsoaddressed by total and partial density of states. Bonding and chargetransfer characteristics for the different steps involved in theadsorption mechanism are also included. Special attention is given to theeffects caused by this new Ni/graphene interface to the hydrogenadsorption behavior.