Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study

Akilan, R.; Saravanan, V.; Subramani, Mohanapriya; Shankar, Ravi

doi:10.1007/s11224-020-01578-w

Cited by 9 publications

(5 citation statements)

References 61 publications

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“…Embedding vacancies-dopants in the graphene structure is another strategy to improve the reactivity of graphene for hydrogen storage. Various doped graphene structures with vacancies have been examined [ 68 , 69 , 93 , 119 , 125 , 143 , 146 , 147 , 148 , 149 , 150 , 151 , 152 , 153 , 154 , 155 , 156 ]. For instance, graphene with SW defects and doped with Li was investigated using a PBE functional with dispersion corrections [ 68 ].…”

Section: Hydrogen Storage On Graphene With Vacancy-dopingmentioning

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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Section: Hydrogen Storage On Graphene With Vacancy-dopingmentioning

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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“…Akilan et al have studied by DFT the adsorption of H 2 molecules on B/N-doped defected (5-8-5, 55-77, 555-777 and 5555-6-7777 defects) graphene sheets [48]. The Natom addition (donor behavior, n-type semiconductor) increases the delocalized electrons, while the B atoms (acceptor, p-type semiconductor) increase the localized electrons in the considered system.…”

Section: Mechanistic Insight and Kinetics Of H 2 Support Interactionmentioning

confidence: 99%

“…The Natom addition (donor behavior, n-type semiconductor) increases the delocalized electrons, while the B atoms (acceptor, p-type semiconductor) increase the localized electrons in the considered system. The most efficient adsorption was modelled when the H 2 molecule approached the sheet in a perpendicular direction (−80 meV), while the least efficient interaction was observed in a parallel orientation (−9 meV), while the delocalized electron density was higher on the fusion points of the pentagonal and hexagonal rings and would therefore enhance H 2 adsorption [48]. Another supporting DFT study of H 2 storage on TM-doped defected graphene (TM = transition metal) revealed that in the case of TM = Sc, the 555-777/Sc structure doped with Sc showed the maximum H 2 capacity, with H 2 binding energies in the range 0.2-0.4 eV/H 2 [49].…”

Section: Mechanistic Insight and Kinetics Of H 2 Support Interactionmentioning

confidence: 99%

Graphene Supports for Metal Hydride and Energy Storage Applications

Comănescu

2023

Crystals

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Energy production, distribution, and storage remain paramount to a variety of applications that reflect on our daily lives, from renewable energy systems, to electric vehicles and consumer electronics. Hydrogen is the sole element promising high energy, emission-free, and sustainable energy, and metal hydrides in particular have been investigated as promising materials for this purpose. While offering the highest gravimetric and volumetric hydrogen storage capacity of all known materials, metal hydrides are plagued by some serious deficiencies, such as poor kinetics, high activation energies that lead to high operating temperatures, poor recyclability, and/or stability, while environmental considerations related to the treatment of end-of-life fuel disposal are also of concern. A strategy to overcome these limitations is offered by nanotechnology, namely embedding reactive hydride compounds in nanosized supports such as graphene. Graphene is a 2D carbon material featuring unique mechanical, thermal, and electronic properties, which all recommend its use as the support for metal hydrides. With its high surface area, excellent mechanical strength, and thermal conductivity parameters, graphene can serve as the support for simple and complex hydrides as well as RHC (reactive hydride composites), producing nanocomposites with very attractive hydrogen storage properties.

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“…Furthermore, the N-doped sheets behave as a donor (n-type semiconductor) and B-doped sheets behave as acceptors (p-type semiconductors). (60) The addition of N atom in the sheets increases the number of delocalized electrons and the addition of B atoms increases the number of localized electrons in the system. Therefore, B-and N-doped graphene have received extensive attention.…”

Section: Nonmetallic Dopingmentioning

confidence: 99%

“…Recently, researchers have shown that the metal-free dual doping of, for example, B, N, P, O, and S can synergistically and considerably affect the reactive sites because of the changes in charge redistribution in doped graphene. (60,(63)(64)(65) Importantly, the catalytic activity of N, O-codoped graphene for achieving high-efficiency hydrazine oxidation has been demonstrated experimentally and double doping with P and N can markedly increase chemical adsorption capacity. (66)(67)(68) Table 1 Adsorption energies, amounts of charge transfer, and total magnetic moments for 13 gases.…”

Section: Nonmetallic Dopingmentioning

confidence: 99%

Graphene Functionalized by Doping and Defects for Gas Sensor Application

Zhang¹,

Xu²,

Zhang³

et al. 2021

Sensors and Materials

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Graphene, as a two-dimensional (2D) carbon material, has been a research focus in the field of sensors since its discovery owing to its physical and chemical properties. However, the zeroband-gap characteristic of graphene places many restrictions on its application in sensors. To expand the application potential of graphene materials in the field of detection, various surface functionalization methods have been developed. The most common and useful methods of functionalization are doping and the introduction of defects. This paper mainly reviews the state-of-the-art work on gas sensing applying defective and doped graphene. The effects of defect and heteroatom codoping on the gas-sensing properties of graphene are also discussed, and the key research directions of functionalized graphene chemical sensors in the future are proposed.

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Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study

Cited by 9 publications

References 61 publications

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

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

Graphene Supports for Metal Hydride and Energy Storage Applications

Graphene Functionalized by Doping and Defects for Gas Sensor Application

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