Enhancement in the hydrogen storage capability of borophene through yttrium doping: A theoretical study

Ledwaba, Kabelo; Karimzadeh, Sina; Jen, Tien-Chien

doi:10.1016/j.est.2022.105500

Cited by 17 publications

(5 citation statements)

References 59 publications

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“…173,174 The structural analysis shows that Y doping does not cause serious structural distortion and instability of borophene, and Y and Ti decorated borophene nano-materials can be an effective medium for hydrogen storage applications. 175,176 The catalytic activity of metal-doped borophene depends on the binding energy and dband center, which not only provides an effective and efficient strategy to screen electrochemical nitric oxide elimination, but also provides a feasible strategy for NH 3 synthesis. 177 Based on density functional theory, it is found that Ni-and Pd-doped This journal is © the Owner Societies 2024 borophene sheets display advantageous catalytic activity toward the oxygen evolution reaction (OER), while Fe-, Co-, Cu-, Ru-, Rh-, Ag-, and Pt-doped borophene sheets can exhibit high catalytic activity toward the hydrogen evolution reaction (HER).…”

Section: Doping Of Graphene (G)mentioning

confidence: 99%

Characteristics and performance of layered two-dimensional materials under doping engineering

Liu,

Huang,

Qiao

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Doping Of Graphene (G)mentioning

confidence: 99%

Characteristics and performance of layered two-dimensional materials under doping engineering

Liu,

Huang,

Qiao

et al. 2024

Phys. Chem. Chem. Phys.

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“…The enormous surface area of the atomic layers and the ease with which hydrogen atoms stick to borophene's monolayer structure make it a promising material for storing hydrogen. According to theoretical research, borophene outperforms other materials in its ability to store hydrogen, being able to store almost 15% of its weight in hydrogen [51][52][53]. Baraiya and colleagues [23] utilized density functional theory (DFT)-based first-principles calculations to examine the HS capacity of nitrogen-doped and pure nitrogen-decorated borophene.…”

Section: Storage Of Hydrogenmentioning

confidence: 99%

Review of properties, synthesis, and energy applications of borophene, a novel boron-based 2D material

Bilgiç

2024

Journal of Boron

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At least 16 bulk polymorphs of linked icosahedrons exist in boron that are not found in other materials, due to the low covalent radius and sp2 hybridization capacity of boron atoms. One of these is borophene, an exciting new nanomaterial with a wide range of possible energy uses. The existence of borophene, a two-dimensional (2D) material, has been proven by both theoretical and experimental studies. Borophene's high theoretical specific capacities, magnetic conductivity, and ion transport properties make it a promising candidate in energy applications. In this study, firstly, the structure, chemical, and physical properties of borophene were mentioned. Then, in terms of synthesis approaches, both top-down and bottom-up techniques (such as atomic layer deposition (ALD), chemical vapor deposition (CVD), exfoliation by sonochemistry, molecular beam epitaxy (MBE), and multi-step thermal decomposition (MTD) for ultrahigh-vacuum borophene deposition technologies) were discussed. Finally, its use as a catalyst in high-metal-ion batteries, hydrogen storage (HS), Nanoelectronics applications hydrogen evolution reaction (HER) was mentioned.

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“…There has been extensive research for finding alternate materials to overcome the above challenges for hydrogen storage. Various two-dimensional (2D) materials like graphene, TMDs, phosphorene, borophene, and h-BN have been considered potential hydrogen storage materials. However, the high weight and weak interaction with H 2 in these 2D materials restrict their use in hydrogen storage applications …”

Section: Introductionmentioning

confidence: 99%

V₂N MXene for Hydrogen Storage: First-Principles Calculations

Saharan,

Ghanekar,

Meena

2024

J. Phys. Chem. C

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Hydrogen has emerged as a green and sustainable alternative renewable energy source for fuel cells. Recently, MXenes have been proposed as versatile materials for hydrogen storage and various energy-related applications. Herein, monolayer and bilayer V 2 N MXenes have been studied for hydrogen storage performances through first-principles computations. The structural stability and electronic properties like bandgap and density of states of V 2 N MXene are first investigated using density functional theory calculations. Monolayered V 2 N MXene exhibits average adsorption energy between −0.80 and −0.32 eV, whereas bilayered V 2 N shows values between +0.27 and −0.35 eV for Y and Z adsorption sites. Further, Kubas interaction has been observed for both MXene structures at Y and Z sites through adsorption energy and projected density of states analyses. The calculated gravimetric storage capacity for monolayer and bilayer V 2 N is 6.86 and 5.45 wt %, respectively. All of the H 2 adsorbed on both monolayer and bilayer V 2 N MXene structures is exclusively attributed to the Kubas interaction. This finding indicates that the reversible capacity for hydrogen storage in the V 2 N monolayer is 6.86 wt %, while for the V 2 N bilayer, it is 5.45 wt %. These findings indicate that V 2 N MXene exhibits strong potential as a versatile material for hydrogen storage.

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Enhancement in the hydrogen storage capability of borophene through yttrium doping: A theoretical study

Cited by 17 publications

References 59 publications

Characteristics and performance of layered two-dimensional materials under doping engineering

Characteristics and performance of layered two-dimensional materials under doping engineering

Review of properties, synthesis, and energy applications of borophene, a novel boron-based 2D material

V₂N MXene for Hydrogen Storage: First-Principles Calculations

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Enhancement in the hydrogen storage capability of borophene through yttrium doping: A theoretical study

Cited by 17 publications

References 59 publications

Characteristics and performance of layered two-dimensional materials under doping engineering

Characteristics and performance of layered two-dimensional materials under doping engineering

Review of properties, synthesis, and energy applications of borophene, a novel boron-based 2D material

V2N MXene for Hydrogen Storage: First-Principles Calculations

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Product

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V₂N MXene for Hydrogen Storage: First-Principles Calculations