Theoretical investigation of hydrogen storage in metal-intercalated graphitic materials

Cobián, Manuel; Íñiguez, Jorgé

doi:10.1088/0953-8984/20/28/285212

Cited by 22 publications

(26 citation statements)

References 38 publications

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“…The small adsorption energies and long distances indicate the three molecules are only adsorbed physically onto the sheet of pristine graphene, which is in good agreement with Leenaerts' study [20]. We should point out that GGA in DFT is not capable of describing physisorption, while local density approximation (LDA) has been shown to be a reliable functional to study systems involving van der Waals interactions [51][52][53] and can give an adsorption energy much closer to the MP2 calculation [54][55][56]. Thus, we also calculated adsorption energies of NO, N 2 O, and NO 2 on perfect graphene through LDA with the Perdew-Wang (PWC) functional [57].…”

Section: Resultssupporting

confidence: 82%

Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction

et al. 2011

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Exploring and evaluating the potential applications of two-dimensional graphene is an increasingly hot topic in graphene research. In this paper, by studying the adsorption of NO, N(2)O, and NO(2) on pristine and silicon (Si)-doped graphene with density functional theory methods, we evaluated the possibility of using Si-doped graphene as a candidate to detect or reduce harmful nitrogen oxides. The results indicate that, while adsorption of the three molecules on pristine graphene is very weak, Si-doping enhances the interaction of these molecules with graphene sheet in various ways: (1) two NO molecules can be adsorbed on Si-doped graphene in a paired arrangement, while up to four NO(2) molecules attach to the doped graphene with an average adsorption energy of -0.329 eV; (2) the N(2)O molecule can be reduced easily to the N(2) molecule, leaving an O-atom on the Si-doped graphene. Moreover, we find that adsorption of NO and NO(2) leads to large changes in the electronic properties of Si-doped graphene. On the basis of these results, Si-doped graphene can be expected to be a good sensor for NO and NO(2) detection, as well as a metal-free catalyst for N(2)O reduction.

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Section: Resultssupporting

confidence: 82%

Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction

et al. 2011

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“…Indeed, GIC can be considered as infinity 2D clusters intercalated between 2 layers of graphite. Such a compound could serve as an efficient hydrogen storage material, which has already been proven by DFT in the specific case of BeC 6 [50]. While the study of Ref 46…”

Section: Discussionmentioning

confidence: 88%

Adsorption of beryllium atoms and clusters both on graphene and in a bilayer of graphite investigated by DFT

Ferro

Fernández

Allouche

et al. 2012

J. Phys.: Condens. Matter

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We herein investigate the interaction of beryllium with a graphene sheet and in a bilayer of graphite by means of periodic DFT calculations. In all cases, we find the beryllium atoms to be more weakly bonded on graphene than in the bilayer. Be 2 forms both magnetic and non-magnetic structures on graphene depending on the geometrical configuration of adsorption. We find the stability of the Be/bilayer system to increase with the size of the beryllium clusters inserted into the bilayer of graphite. We also find a charge transfer from beryllium to the graphite layers. All these results are analyzed in terms of electronic structure.

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“…50 Berylliumintercalated graphitic compounds BeC 6 were also investigated as hydrogen storage materials. 51 In the beryllium-intercalated graphitic compound represented in Figure 7(a), beryllium atoms are on top of a carbon ring and below a carbon atom (or vice versa), arranged in a hexagonal structure in its equilibrium geometry. In that case, the unit cell contains 64 carbon atoms and 32 beryllium atoms.…”

Section: Lamellar Be/c Structurementioning

confidence: 99%

Absorption and diffusion of beryllium in graphite, beryllium carbide formation investigated by density functional theory

Ferro

Allouche

Linsmeier

2013

Journal of Applied Physics

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The formation of beryllium carbide from beryllium and graphite is here investigated. Using simple models and density functional theory calculations, a mechanism leading to beryllium carbide is proposed; it would be (i) first diffusion of beryllium in graphite, (ii) formation of a metastable beryllium-intercalated graphitic compound, and (iii) phase transition to beryllium carbide. The growth of beryllium carbide is further controlled by defects' formations and diffusion of beryllium through beryllium carbide. Rate limiting steps are the formation of defects in beryllium carbide, with estimated activation energies close to 2 eV. V C 2013 AIP Publishing LLC.

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Theoretical investigation of hydrogen storage in metal-intercalated graphitic materials

Cited by 22 publications

References 38 publications

Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction

Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction

Adsorption of beryllium atoms and clusters both on graphene and in a bilayer of graphite investigated by DFT

Absorption and diffusion of beryllium in graphite, beryllium carbide formation investigated by density functional theory

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