Interferents for hydrogen storage on a graphene sheet decorated with nickel: A DFT study

Sigal, Agustín; Rojas, Mariana Isabel; Leiva, E.P.M.

doi:10.1016/j.ijhydene.2010.12.024

Cited by 64 publications

(34 citation statements)

References 30 publications

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“…[4][5][6] H 2 storage via physical adsorption is fully reversible and follow fast kinetics in comparison to the chemically bonded H atom, which usually needs high release temperatures. [8][9][10][11][12][13] But the major problem during hydrogen storage using metal adatoms/clusters via physical interaction is low gravimetric ratios at ambient conditions. about 0.2-0.7 eV.…”

Section: Introductionmentioning

confidence: 99%

First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanism

2015

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We investigate the interaction of molecular hydrogen with light element based ndoped hexagonal boron nitride (h-BN) nanostructures and moreover explore the bond exchange mechanism for spillover of atomic hydrogen using dispersion-corrected density functional theory (DFT-D) calculations. A number of doped configurations were tested and it has been found that co-doping of C and O on h-BN sheet significantly increases the adsorption energy of molecular H 2 . The charge transfer from the n-doped h-BN surface to H 2 is found to be the reason for the higher interactions that boosted the binding energy. In addition, the doped h-BN surfaces act as catalysts and dissociate the H 2 molecule with very low activation barrier, but the migration of the resulting H atoms on the surface requires high energy. In order to facilitate easy and fast migration of H atoms, we introduce the bond exchange mechanism using external mediators i.e. borane (BH 3 ) and gallane (GaH 3 ) molecules which serve as a secondary catalysts and help in lowering the migration barrier, leading to the formation of hydrogenated surface. The partially hydrogenated surface in turn can also act as a hydrogen storage material, with a higher propensity to adsorb hydrogen molecules when compared to the unhydrogenated surface. Hence the surface proposed in this work can be used to store substantial quantity of hydrogen as energy source with easy adsorption and desorption kinetics.

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Section: Introductionmentioning

confidence: 99%

First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanism

2015

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“…The binding energy of above 0.2 eV per H 2 is obtained on carbon nanostructures with TM atom dispersed on, which are expected to operate at ambient conditions, and the hydrogen storage capacity can reach 6 wt.% or more. However, because of high cohesive energy, TM atoms tend to cluster on the surface of carbon nano-materials [17,18]. It was found that the clustering of Ti atoms on the carbon nanostructures changes the nature of hydrogen bonding and significantly reduces the hydrogen storage capacity [19].…”

Section: Introductionmentioning

confidence: 99%

Hydrogen spillover storage on Ca-decorated graphene

Gao

Zhao

et al. 2012

International Journal of Hydrogen Energy

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“…There is a low-cost method to decorate carbonaceous surfaces with Ni [18]. This implies that this proposed new material is experimentally viable.…”

Section: H 2 and O 2 Storage On Ni-pngmentioning

confidence: 99%

Generation of hydrogen peroxide on a pyridine-like nitrogen-nickel doped graphene surface

et al. 2012

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Density functional theory and molecular dynamics were used to study the generation of hydrogen peroxide around a nickel atom anchored on a pyridine-like nitrogen-doped graphene (PNG) layer. First, we found that two hydrogen molecules are adsorbed around the nickel atom, with adsorption energy 0.95 eV/molecule. Then we studied the interaction of oxygen molecules with this system at atmospheric pressure and 300 K. It is found that two hydrogen peroxide molecules are formed. However, at 700 K, one hydrogen peroxide molecule, and one water molecule are desorbed. One oxygen atom stays bound to the nickel atom.

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Interferents for hydrogen storage on a graphene sheet decorated with nickel: A DFT study

Cited by 64 publications

References 30 publications

First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanism

First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanism

Hydrogen spillover storage on Ca-decorated graphene

Generation of hydrogen peroxide on a pyridine-like nitrogen-nickel doped graphene surface

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