First principles calculations of hydrogen storage on Cu and Pd-decorated graphene. (19th October 2016)

• Record Type: Journal Article
• Authors: Choudhary, Aditya; Malakkal, Linu; Siripurapu, Ravi Kiran; Szpunar, Barbara; Szpunar, Jerzy
• Is Part Of: International journal of hydrogen energy. Volume 41:Number 39(2016)
• Page Start: 17652
• Page End: 17656
• Publication Date: 2016-10-19
• Subjects: Hydrogen storage -- Cu and Pd decorated graphene -- Quantum ESPRESSO; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2016.07.147
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: Transition metals (TM) such as palladium (Pd) and copper (Cu) atom were introduced on defect-free graphene and graphene with a single vacancy (SV) defect, to investigate their potential hydrogen storage using first principles calculation. All calculations were performed using plane wave based density functional theory (DFT) as implemented in Quantum ESPRESSO (QE). Generalized gradient approximation (GGA) exchange-correlation function as described by Perdew-Burke-Ernzerhof (PBE) was used. The interaction between the valence electron and the ionic core was represented by ultrasoft pseudopotentials. In this study, the structure and geometry of complex hydrides were investigated, and the effect of a SV defect in graphene on hydrogen storage was explored. It was concluded that the introduction of a SV defect prevents the TM atom clustering and enables hydrogen molecule adsorption within the ideal usable range. Highlights: Stable positions of Cu and Pd atoms over graphene and a single vacancy (SV) – graphene was established. The influence of SV in Cu and Pd-decorated graphene on H2 storage using first principles calculation was analysed. The binding energy of Cu and Pd on SV-graphene is higher than their cohesive energy and thus avoids clustering. The binding energy of H2 on TM decorated SV graphene is within the permissible range for H2 storage and discharge.