DFT study of hydrogen adsorption on Ni/graphene

AMAYA-RONCANCIO, S.; GARCÍA BLANCO, A.A.; LINARES, D.H.; SAPAG, K.

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Año: 2018 vol. 447 p. 254 - 260

0169-4332

DFT calculations with the GGA-PBE exchange correlation functional were used to study H2 adsorption on a Ni(1 1 1) surface, isolated Ni13 cluster, and graphene-supported Ni13. In comparison with Ni(1 1 1), hydrogen adsorption shows to be more stable on isolated Ni13 and graphene-supported Ni13. In the graphene-supported Ni13, pseudo charge density difference calculations showed accumulation of charge density around the Ni-graphene interfacial region. Dissociative H2 adsorption on Ni(1 1 1) and isolated Ni13 appears to be a non-activated process, whereas an activation barrier is observed on the graphene-supported Ni13. Additionally, the effect of pre-adsorbed hydrogen in H2 adsorption in the mentioned systems was studied showing that it stabilizes the final state of adsorbed H and decreases the activation barrier.