Insight into the Reversible Hydrogen Storage of Titanium-Decorated Boron-Doped C20 Fullerene: A Theoretical Prediction DOI Creative Commons

Zhiliang Chai,

Lili Liu, Congcong Liang

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(19), P. 4728 - 4728

Published: Oct. 6, 2024

Hydrogen storage has been a bottleneck factor for the application of hydrogen energy. capacity titanium-decorated boron-doped C

Language: Английский

A DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drug DOI
Chou‐Yi Hsu, Mohammed H. Mohammed, Dharmesh Sur

et al.

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: 136, P. 108958 - 108958

Published: Jan. 22, 2025

Language: Английский

Citations

4
Irida-like boron nitride two-dimensional monolayer high-capacity anode for potassium ion battery DOI

Maher Ali Rusho,

Ayad Abdulrazzaq Mutar, Prakash Kanjariya

et al.

Diamond and Related Materials, Journal Year: 2025, Volume and Issue: unknown, P. 112223 - 112223

Published: March 1, 2025

Language: Английский

Citations

0
Hydrogen storage engineering in PHE-graphene monolayer via potassium (K) decoration DOI
José A.S. Laranjeira, Nicolas F. Martins,

Lingyu Ye

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 123, P. 139 - 149

Published: April 1, 2025

Language: Английский

Citations

0
Two-dimensional boron nitride allotrope Irida-B12N12 with 3-6-8 membered rings and wide-bandgap semiconducting properties DOI Creative Commons
Marcelo Lopes Pereira, Daniel de Oliveira Gomes, K. A. L. Lima

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Nov. 21, 2024

We present a novel two-dimensional (2D) boron nitride allotrope, Irida- $$\hbox {B}_{{12}}$$ {N}_{{12}}$$ (Ir-BN), analogous to the all-carbon Irida-Graphene (Ir-G). The predicted structure of Ir-BN consists alternating and nitrogen atoms, forming three distinct lattices with 3-, 6-, 8-membered ring patterns. First-principles calculations based on density functional theory (DFT) formalism ab initio molecular dynamics (AIMD) simulations were performed investigate its structural, mechanical, electronic, optical properties. exhibit good dynamical thermal stability, supporting their viability as new 2D materials. Substantial anisotropy is observed in mechanical properties, in-plane stiffness ranging from 16 142 N/m, depending direction, bulk moduli between 78 95 N/m. electronic analysis reveals that wide-bandgap semiconductor, band gaps 2.4 3.2 eV. material shows activity particularly visible ultraviolet regions.

Language: Английский

Citations

1
Insight into the Reversible Hydrogen Storage of Titanium-Decorated Boron-Doped C20 Fullerene: A Theoretical Prediction DOI Creative Commons

Zhiliang Chai,

Lili Liu, Congcong Liang

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(19), P. 4728 - 4728

Published: Oct. 6, 2024

Hydrogen storage has been a bottleneck factor for the application of hydrogen energy. capacity titanium-decorated boron-doped C

Language: Английский

Citations

0