First Principles DFT Study of Hydrogen  Storage on Graphene with La Decoration

Li, Yuanyuan; Mi, Yiming; Sun, Gaili

doi:10.4236/msce.2015.312013

Cited by 6 publications

(4 citation statements)

References 44 publications

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“…We considered the model [23] and further quantum chemical calculations were applied by using density functional theory. We applied Vienna ab initio simulation code (VASP) [24][25] within PAW method.The exchange and correlation within local density approximation have been selected for our studied system.…”

Section: Methodsmentioning

confidence: 99%

Mg Decorated Boron doped Graphene for Hydrogen Storage: A DFT Method

Lone¹

2020

IJRASET

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First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom with Boron doped graphene sheet. The average binding energy extracted in the range-0.566 to -0.687 eV/H2.Partial density of states of complex system shows s and d orbitals of H2 molecule and Mg atom at -0.1eV overlaps of main peaks indicates strong hybridizing and binding of s and d orbitals of H2 and Mg atom respectively. The gravimetric capacity of studied complex system reaching approximately 8.26 wt% hydrogen.HOMO & LUMO study shows stability of complex system.DOS investigation reveals the electronic density of states of complex system.

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Section: Methodsmentioning

confidence: 99%

Mg Decorated Boron doped Graphene for Hydrogen Storage: A DFT Method

Lone¹

2020

IJRASET

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“…So far, different doped-decorated graphene systems have been studied for hydrogen storage with promising results [ 54 , 55 , 60 , 91 , 93 , 107 , 126 , 128 , 137 , 138 , 139 , 140 , 141 , 142 , 143 , 144 , 145 ]. In this approach, the doping atoms are embedded in the graphene structure, while the decorating atoms are deposited on the doped graphene sheet.…”

Section: Hydrogen Storage On Doped-decorated Graphenementioning

confidence: 99%

“…Up to nine H 2 molecules could be adsorbed on Ni- and Ti-decorated B-doped graphene with an adsorption energy of −0.43 and −0.41 eV/H 2 , respectively. Another study examined the use of La-decorated B-doped graphene for hydrogen storage by using the LDA method [ 142 ] and showed that up to six H 2 molecules were adsorbed with an adsorption energy of −0.53 eV/H 2 . These studies show that decorated-doped graphene systems are good candidates for hydrogen storage.…”

Section: Hydrogen Storage On Doped-decorated Graphenementioning

confidence: 99%

Density Functional Theory-Based Approaches to Improving Hydrogen Storage in Graphene-Based Materials

Cruz-Martínez,

García-Hilerio,

Montejo-Alvaro

et al. 2024

Molecules

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Various technologies have been developed for the safe and efficient storage of hydrogen. Hydrogen storage in its solid form is an attractive option to overcome challenges such as storage and cost. Specifically, hydrogen storage in carbon-based structures is a good solution. To date, numerous theoretical studies have explored hydrogen storage in different carbon structures. Consequently, in this review, density functional theory (DFT) studies on hydrogen storage in graphene-based structures are examined in detail. Different modifications of graphene structures to improve their hydrogen storage properties are comprehensively reviewed. To date, various modified graphene structures, such as decorated graphene, doped graphene, graphene with vacancies, graphene with vacancies-doping, as well as decorated-doped graphene, have been explored to modify the reactivity of pristine graphene. Most of these modified graphene structures are good candidates for hydrogen storage. The DFT-based theoretical studies analyzed in this review should motivate experimental groups to experimentally validate the theoretical predictions as many modified graphene systems are shown to be good candidates for hydrogen storage.

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“…Therefore, it is a very interesting material candidate for hydrogen storage. [8][9][10][11][12][13][14] In all of these materials, such as 2D graphene, the Si 2 BN monolayer has garnered a lot of attention for its potential use and application of hydrogen storage. [1][2][3][4] After taking inspiration from the above work, we have performed a detailed study on the structure, electronic, and optical properties of functionalized graphenelike solid Si 2 BN QD.…”

Section: Introductionmentioning

confidence: 99%

The influence of edge structure on the optoelectronic properties of Si2BN quantum dot

Mahida

Singh

Sonvane

et al. 2019

Journal of Applied Physics

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In recent work, we have investigated the electronic and optical properties of pristine and functionalized Si 2 BN quantum dots (QDs) using first-principles calculations. Due to the edge functionalization, Si 2 BN QDs have binding energies of −0.96 eV and −2.08 eV per hydrogen atom for the adsorption of single and double hydrogen atoms, respectively. These results reveal the stability and the bonding nature of hydrogen at the edges of Si 2 BN QD. In particular, the charge transfer between hydrogen and other atoms is explicitly increased. The electronic band structure of pristine Si 2 BN QD shows a metallic behavior with a finite number of electronic states in the density of states at the Fermi level. The frequency-dependent optical properties, such as refractive index, extinction coefficient, absorption coefficient, electron energy loss spectra, and reflectivity, are computed for both the parallel and perpendicular components of electric field polarization. The higher absorption was found in the infrared regime. The present study shows that the functionalization of Si 2 BN QD by two hydrogen atoms is energetically stable. It offers a promising application of Si 2 BN QD, which can be used in optical nanodevices such as photodetectors and biomedical imagination.

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First Principles DFT Study of Hydrogen Storage on Graphene with La Decoration

Cited by 6 publications

References 44 publications

Mg Decorated Boron doped Graphene for Hydrogen Storage: A DFT Method

Mg Decorated Boron doped Graphene for Hydrogen Storage: A DFT Method

Density Functional Theory-Based Approaches to Improving Hydrogen Storage in Graphene-Based Materials

The influence of edge structure on the optoelectronic properties of Si2BN quantum dot

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