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

Lingyu Ye

и другие.

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 95, С. 747 - 754

Опубликована: Ноя. 21, 2024

Язык: Английский

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

Zhenxiang Dai

и другие.

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 101, С. 1439 - 1447

Опубликована: Янв. 8, 2025

Язык: Английский

Процитировано

1
Penta-Octa B4C2N3: A New 2D Material for High-Performance Energy Applications DOI Creative Commons
Xihao Chen,

Jiazhuo Wang,

Nicolas F. Martins

и другие.

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Фев. 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.

Язык: Английский

Процитировано

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

Huaijie Jia

и другие.

Langmuir, Год журнала: 2024, Номер 40(22), С. 11582 - 11589

Опубликована: Май 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

Язык: Английский

Процитировано

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, Год журнала: 2024, Номер 79, С. 377 - 393

Опубликована: Июль 8, 2024

Язык: Английский

Процитировано

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

и другие.

Опубликована: Янв. 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.

Язык: Английский

Процитировано

0
First-Principles insights of Na-Decorated B7N5 monolayer for Advanced Hydrogen Storage DOI
Zizhong Liu, Xihao Chen, Yi‐Hung Liao

и другие.

Surfaces and Interfaces, Год журнала: 2025, Номер 58, С. 105802 - 105802

Опубликована: Янв. 10, 2025

Язык: Английский

Процитировано

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, Год журнала: 2025, Номер 102, С. 1168 - 1179

Опубликована: Янв. 15, 2025

Язык: Английский

Процитировано

0
Modulation of H2 adsorption in C9N
Preeti Beniwal,

T. J. Dhilip Kumar

Applied Surface Science, Год журнала: 2025, Номер unknown, С. 162472 - 162472

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

0
Ca and Sc anchored by polyphthalocyanine: Best sites for hydrogen adsorption DOI
Lijuan Ma,

Jingru Xu,

Jianfeng Wang

и другие.

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 115, С. 73 - 80

Опубликована: Март 9, 2025

Язык: Английский

Процитировано

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

и другие.

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 115, С. 186 - 197

Опубликована: Март 10, 2025

Язык: Английский

Процитировано

0