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 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
Penta-Octa B4C2N3: A New 2D Material for High-Performance Energy Applications DOI Creative Commons
Xihao Chen,

Jiazhuo Wang,

Nicolas F. Martins

et al.

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 22, 2025

Penta-octagraphene (POG) is a newly suggested two-dimensional carbon allotrope recognized for its distinct configuration and fascinating electronic characteristics. This work presents new inorganic counterpart of POG, named POG-B4C2N3, designed through density functional theory (DFT) calculations. structure exhibits direct band gap transition at the X-point, measured 0.32/0.86 eV with PBE/HSE functionals. Mechanical properties were comprehensively assessed, showcasing Young's modulus (Ymax/Ymin = 157.12/100.84 N/m) shear (Gmax/Gmin 83.03/38.09 N/m), alongside Poisson's ratio (νmax/νmin 0.58/-0.09), indicating that POG-B4C2N3 an auxetic material. Additionally, Li decoration on this monolayer was studied to investigate potential enhance hydrogen storage physisorption. The Li@POG-B4C2N3 system shows robust physisorption (adsorption energies ranging from −0.35 −0.19 eV), high capacity (8.35 wt %), effective desorption dynamics, positioning novel material as promising platform reversible storage.

Language: Английский

Citations

1
Computational Investigation of a Reversible Energy Storage Medium in g-B5N3 Decorated by Lithium DOI
Xihao Chen, Liang Zhang,

Huaijie Jia

et al.

Langmuir, Journal Year: 2024, Volume and Issue: 40(22), P. 11582 - 11589

Published: May 24, 2024

Graphene-like materials in two dimensions hold great promise for energy storage and transformation applications owing to their distinctive features, such as lightweight composition, porous geometry, etc. Among these materials, a recently discovered unit known g-B

Language: Английский

Citations

5
Hydrogen storage in Ti doped 4-6-8 biphenylene (Ti.C468): Insights from density functional theory DOI
Chaithanya Purushottam Bhat, Debashis Bandyopadhyay

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 79, P. 377 - 393

Published: July 8, 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
First-Principles insights of Na-Decorated B7N5 monolayer for Advanced Hydrogen Storage DOI
Zizhong Liu, Xihao Chen, Yi‐Hung Liao

et al.

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: 58, P. 105802 - 105802

Published: Jan. 10, 2025

Language: Английский

Citations

0
Modulation of H2 adsorption in C9N
Preeti Beniwal,

T. J. Dhilip Kumar

Applied Surface Science, Journal Year: 2025, Volume and Issue: unknown, P. 162472 - 162472

Published: Jan. 1, 2025

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
Enhanced hydrogen storage in graphdiyne through compressive strain: Insights from density functional theory simulations DOI
Antara Vaidyanathan, Vaibhav Wagh, Brahmananda Chakraborty

et al.

Journal of Energy Storage, Journal Year: 2025, Volume and Issue: 117, P. 116153 - 116153

Published: March 13, 2025

Language: Английский

Citations

0
Insights of Ti-doping on the hydrogen adsorption properties of the 2D-BeN4 monolayer: A density functional investigation DOI
Chaithanya Purushottam Bhat, Debashis Bandyopadhyay

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 102, P. 1168 - 1179

Published: Jan. 15, 2025

Language: Английский

Citations

0