Hydrogen Storage on Li Coated <scp>BC<sub>3</sub></scp> Honeycomb Sheet

This work aims to test the effectiveness of newly developed DFT-1/2 functional in calculating the electronic and optical properties of inorganic lead halide perovskites CsPbBr3. Herein, from DFT-1/2 we have obtained the direct band gap of 2.36 eV and 3.82 eV for orthorhombic bulk and 001-surface, respectively. The calculated energy band gap is in qualitative agreement with the experimental findings. The bandgap of ultra-thin film of CsPbBr3 is found to be 3.82 eV, which is more than the expected range 1.23-3.10 eV. However, we have found that the bandgap can be reduced by increasing the surface thickness. Thus, the system under investigation looks promising for optoelectronic and photocatalysis applications, due to the bandgap matching and high optical absorption in UV–Vis (Ultra violet and visible spectrum) range of electro-magnetic(em) radiation.

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“… a 43 , b 45 , 46 , c 56 , d 33 , e 64 , f 65 , g 66 , h 67 , i 68 , j 57 , k 69 , l 70 , m 71 , n 60 , o 72 , p 73 , q 59 . …”

Section: Resultsunclassified

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

Ezzeldien

Al‐Qaisi

Alrowaili

et al. 2021

Sci Rep

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“…As for the candidate metal atom, Li is usually preferred due to its light atomic weight, and the relatively small cohesive energy, when compared to other candidate metals. Li decorated C [15][16][17][18][19][20], B [21][22][23], C&B [24][25][26][27], and C&N [28][29][30][31], 2D materials have been studied for hydrogen storage.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study

Liu

2019

International Journal of Hydrogen Energy

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Hydrogen storage properties of Li functionalized B 2 S honeycomb monolayers are studied using density functional theory calculations. The binding of H 2 molecules to the clean B 2 S sheet proceeds through physisorption. Dispersed Li atoms on the monolayer surface increase both the hydrogen binding energies and the hydrogen storage capacities significantly. Additionally, ab initio molecular dynamics calculations show that there is no kinetic barrier during H 2 desorption from lithiated B 2 S. Among the studied B 8 S 4 Li x (x = 1, 2, 4, and 12) compounds, the B 8 S 4 Li 4 is found to be the most promising candidate for hydrogen storage purposes; with a 9.1 wt% H 2 content and 0.14 eV/H 2 average hydrogen binding energy. Furthermore, a detailed analysis of the electronic properties of the B 8 S 4 Li 4 compound before and after H 2 molecule adsorption confirms that the interactions between Li and H 2 molecules are of electrostatic nature.

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“…The discovery of graphene opened doors to a new era of technological revolution. − Interest in two-dimensional (2D) nanomaterials thereafter has grown exponentially finding applications in nanoscale digitization, spintronics, gas sensing, catalysis, and H 2 production and storage, to list a few. − Due to their largest surface area-to-volume ratio and exceptional chemical stability, graphene-like materials , such as graphdiyne, , honeycomb BC 3 , , borophene, − CN, , and g-C 3 N 4 − layer have already been investigated and recognized as a safe reservoir for H 2 storage. Moreover, the search of potential H 2 -storage materials in other 2D layered structures such as hexagonal boron nitride ( h -BN), , boron arsenide, black and blue phosphorene, − boron monochalcogenides, and gallium monochalcogenides − is still ongoing.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study

Chettri

Patra

et al. 2021

ACS Omega

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Using first-principles calculations, we report on the structural and electronic properties of bilayer hexagonal boron nitride (h-BN), incorporating hydrogen (H2) molecules inside the cavity for potential H2-storage applications. Decrease in binding energies and desorption temperatures with an accompanying increase in the weight percentage (upto 4%) by increasing the H2 molecular concentration hints at the potential applicability of this study. Moreover, we highlight the role of different density functionals in understanding the decreasing energy gaps and effective carrier masses and the underlying phenomenon for molecular adsorption. Furthermore, energy barriers involving H2 diffusion across minimum-energy sites are also discussed. Our findings provide significant insights into the potential of using bilayer h-BN in hydrogen-based energy-storage applications.

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Hydrogen Storage on Li Coated BC₃ Honeycomb Sheet

Cited by 17 publications

References 53 publications

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study

Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study

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Hydrogen Storage on Li Coated BC3 Honeycomb Sheet

Cited by 17 publications

References 53 publications

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study

Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study

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Hydrogen Storage on Li Coated BC₃ Honeycomb Sheet