Enhanced physical hydrogen storage in g-C10N3 monolayer with lithium decoration: A first-principles study DOI Creative Commons
Chen Cai, Jing Xiang,

Lingyu Ye

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 95, P. 747 - 754

Published: Nov. 21, 2024

Language: Английский

Computational evaluation of Li-decorated α−C3N2 as a room temperature reversible hydrogen storage medium DOI
Xihao Chen, Jiwen Li, Longxin Zhang

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 62, P. 510 - 519

Published: March 13, 2024

Language: Английский

Citations

16
Adsorption and sensing SF6 decomposed gases (SO2, SO2F2, SOF2, H2S, and HF) on Ti and Co decorated B4CN3 monolayer- A DFT study DOI
Hamza Ahmad,

Xianshan Li,

Basheer Ahmed Kalwar

et al.

Materials Today Communications, Journal Year: 2024, Volume and Issue: 38, P. 108561 - 108561

Published: March 1, 2024

Language: Английский

Citations

12
Computational investigation of Li-decorated B14 as a room temperature reversible energy storage medium DOI
Xihao Chen, Longxin Zhang,

Zhenxiang Dai

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 101, P. 1439 - 1447

Published: Jan. 8, 2025

Language: Английский

Citations

1
Above-ground hydrogen storage: A state-of-the-art review DOI Creative Commons

Mahgol Farazmand,

Zahra Saadat,

Mohammad Sameti

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 90, P. 1173 - 1205

Published: Oct. 10, 2024

Language: Английский

Citations

8
Zirconium decorated 2D holey graphyne for high capacity hydrogen storage: Insights from first principles simulations DOI
Preeti Beniwal, Brahmananda Chakraborty,

T. J. Dhilip Kumar

et al.

International Journal of Hydrogen Energy, Journal Year: 2023, Volume and Issue: 53, P. 29 - 39

Published: Dec. 12, 2023

Language: Английский

Citations

13
Modeling the electronic, phonon, magnetic, thermal, mechanical, and optical properties of a hybrid B3C2N
Nzar Rauf Abdullah, Botan Jawdat Abdullah, Viðar Guðmundsson

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 180, P. 108581 - 108581

Published: June 3, 2024

Language: Английский

Citations

4
Computational Evaluation of Na-Decorated C12monolayer as a Reversible Hydrogen Storage Medium DOI
Chen Cai, Xihao Chen, Longxin Zhang

et al.

Published: Jan. 1, 2025

The reversible hydrogen storage performance of two-dimensional TPDH-graphene monolayer decorated with alkali metal Na atoms (Na@C12) was investigated using first-principles calculations. most stable decoration site firstly identified, a binding energy -1.59 eV/atom. A 2 × 1 C12 supercell then constructed fully four at the sites. Na@C12 demonstrated excellent thermal stability and enhanced electronic properties. It can reversibly adsorbe 16 H2 molecules, achieving high capacity 8.48 wt%. average adsorption ranged from -0.157 to 0.191 eV/H2, corresponding desorption temperatures 200-244 K. Furthermore, mechanistic analysis, including partial density states, charge difference, reduced gradient, revealed that is primarily driven by combination orbital interactions, electrostatic forces, van der Waals interactions. These results indicate highly promising material for efficient storage, strong potential practical implementation. Additionally, this study broadens application prospects 2D materials offers valuable theoretical guidance developing next-generation systems.

Language: Английский

Citations

0
Effect of N-doping and biaxial compressive strain on H2 adsorption of 2D holey graphyne monolayer via first-principles study DOI
Preeti Beniwal, Brahmananda Chakraborty,

T. J. Dhilip Kumar

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 115, P. 186 - 197

Published: March 10, 2025

Language: Английский

Citations

0
DFT study on the adsorption and sensing of SF6 byproducts“(SO2F2, SO2, SOF2, H2S, and HF)”using Sc and Ti decorated BC6N monolayers DOI
Hamza Ahmad, Yuhuai Liu, Basheer Ahmed Kalwar

et al.

Diamond and Related Materials, Journal Year: 2025, Volume and Issue: unknown, P. 112292 - 112292

Published: April 1, 2025

Language: Английский

Citations

0
Investigating the Electronic and Molecular Adsorption Properties of Ti/Co-Doped Boron Carbon Nitride DOI Creative Commons

Nada M. Alghamdi,

Hind M. Al-qahtani,

Amal Alkhaldi

et al.

Molecules, Journal Year: 2025, Volume and Issue: 30(9), P. 1873 - 1873

Published: April 22, 2025

Two-dimensional (2D) hexagonal boron carbon nitride (h-BxCyNz) has garnered a lot of interest in the last two decades because its remarkable physical and chemical characteristics. Because atoms, it smaller gap than cousin, nitride, is hence more appropriate for wider range applications. In frame density functional theory, we discuss structural, electronic, magnetic properties mono Ti-doped Co-doped BC6N (Ti/Co-BC6N) at different sites substitutional doping (Ti/Co) monolayer. The B (TiB/CoB), N (TiN/CoN), C (C1 (TiC1/CoC1), C2 (TiC2/CoC2)) sites, are investigated. position Ti/Co dopant an important parameter that changes electronic state, moment, adsorption activity pristine nanosheet. We find gases NO, NO2, CO2, NH3, N2, O2 significantly improved on doped sheet all positions compared to structure. Ti/Co-BC6N can adsorb NO NO2 better CO2 NH3. TiC1-BC6N TiB-BC6N best sheets adsorbing respectively. N2 molecules moderately adsorbed as other molecules. corresponding sheets. also study molecular hydrogen our single-atom Ti/Co-doped systems, well 4-atom Ti Co clusters embedded show cluster-embedded up four H2 These novel findings many applications BC6N, including spintronics, gas filtration, sensing, storage.

Language: Английский

Citations

0