Ab initio study of hydrogen storage on metal-decorated GeC monolayers

Arellano, Lucía G.; Santiago, Francisco; Miranda, Álvaro; Pérez, Luis A.; Salazar, Fernando; Trejo, Alejandro; Nakamura, Jun; Cruz‐Irisson, M.

doi:10.1016/j.ijhydene.2021.04.135

Cited by 46 publications

(9 citation statements)

References 89 publications

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“…Moreover, our calculated E bind results for the studied materials are larger than those of beryllium carbide (Be 2 C), single-layer biphenylene, and germanium carbide (GeC-MLs). [44][45][46] Since the binding energy of Sc on t-graphene is smaller than the experimental cohesive energy of Sc, the possibility of M-M clustering is not negligible in the Sc-decorated t-graphene system. To be able to verify this possibility, we calculated the energy barriers for the diffusion of the scandium atom from the most preferable adsorption site to other ones using a CI-NEB approach, as shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

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Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration

Kassaoui

Lakhal

Benyoussef

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

“…Moreover, our calculated E bind results for the studied materials are larger than those of beryllium carbide (Be 2 C), single-layer biphenylene, and germanium carbide (GeC-MLs). 44–46…”

Section: Resultsmentioning

confidence: 99%

Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration

Kassaoui

Lakhal

Benyoussef

et al. 2022

Phys. Chem. Chem. Phys.

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“…Metal adatoms are suggested as a potent method to strengthen the hydrogen storage capability of 2D materials [15,16,17,18]. Transition metals, alkali and alkaline-earth metals are particularly interested in this regard [19]. However, due to their higher cohesive energies, transition metals tend to form cluster and their decoration over the monolayers would practically challenging [20].…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Storage Performance Enhancement and Bandgap Opening of M-Decorated ($\mathrm{M}=\mathrm{Li}$, Na and K) III\textsubscript{4}-V\textsubscript{4} Monolayer by Fluorine Functionalization

Kokabi¹,

Touski²

2022

Preprint

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The effects of fluorine functionalization on the hydrogen storage capability of alkaline decorated III 4 -V 4 monolayers is studied. This structure can store up to two hydrogen molecules per alkaline atom. Here, we demonstrate that functionalizing alkaline decorated monolayer with a high electronegative element of fluorine can significantly enhance both binding energy and the maximum number of the stored hydrogen molecules. In this regard, the hydrogen molecule storage capability is notably improved from two to four and when absolute binding is considered. In addition, F-functionalization of M-decorated III 4 -V 4 can demonstrate bandgap opening effect, introduce semiconducting characteristics and forming a new two-dimensional semiconductor structure. The bandgap for Li-Al 4 P 4 -F is 1.23 eV which is very close to the solar peak. The resulted bandgap in the M-III 4 -V 4 -F structure is even significantly larger than that of pristine III 4 -V 4 monolayer. The binding of the hydrogen molecule to the alkaline atom is also improved from 0.114 to 0.272 eV by the fluorine functionalization.

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“…Bidimensional materials show different interesting physical properties, making them suitable for many potential applications, including energy storage [1][2][3], biomedical research [4][5][6], field-effect transistors (FETs) [7][8][9][10], as well as sensors and biosensing [11,12]. One of such materials is Molybdenum disulfide, MoS2, a layered dichalcogenide with a hexagonal structure similar to graphene.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio Molecular Dynamics Simulation of the Changes in the Optical Properties of 2D MoS<sub>2</sub> When Doped with Pt at 300 K

Ramírez-de-Arellano¹,

Jiménez-González²,

Canales³

et al. 2022

Preprint

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Using first-principles molecular dynamics (FPMD), we performed numerical simulations at 300 K to explore the interaction of a 2D MoS2 surface and a platinum atom, calculating the optical properties of the resulting material. The pristine MoS2 is a semiconductor with a gap of around 1.8 eV. The Pt atom is chemisorbed by the surface with an adsorption energy of −1.718 eV. With the adsorption of the Pt atom, the material remains a semiconductor, and its energy band gap reduces to 1.04 eV. But changes in the material's energy band structure imply substantial changes in its optical properties. The energy band structure of the 2D MoS2 with a sulfur vacancy VS shows that the material becomes a conductor, and there are significant changes in its optical properties. We also found that the Pt atom chemisorbs in a sulfur vacancy of the material, with an adsorption energy of −4.1164 eV. After the adsorption of Pt atoms in the sulfur vacancy, the material becomes a semiconductor with a band gap of 1.06 eV, and the changes in the optical absorption and reflectivity are significant.

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Ab initio study of hydrogen storage on metal-decorated GeC monolayers

Cited by 46 publications

References 89 publications

Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration

Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration

Hydrogen Storage Performance Enhancement and Bandgap Opening of M-Decorated ($\mathrm{M}=\mathrm{Li}$, Na and K) III\textsubscript{4}-V\textsubscript{4} Monolayer by Fluorine Functionalization

Ab-initio Molecular Dynamics Simulation of the Changes in the Optical Properties of 2D MoS<sub>2</sub> When Doped with Pt at 300 K

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