Density functional theory investigation of hydrogen storage on superalkali OLi3 decorated graphene DOI
Yafei Zhang, Lin Chen

Diamond and Related Materials, Год журнала: 2025, Номер unknown, С. 112461 - 112461

Опубликована: Май 1, 2025

Язык: Английский

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
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

1
Hydrogen storage engineering in PHE-graphene monolayer via potassium (K) decoration DOI
José A.S. Laranjeira, Nicolas F. Martins,

Lingyu Ye

и другие.

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 123, С. 139 - 149

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0
TM-Doped ZnO Monolayers as Indoor Toxic Gas Sensors: A First-Principles Study DOI

ZengMing Qin,

ZeJun Xu,

Xue‐Long Sun

и другие.

Surfaces and Interfaces, Год журнала: 2025, Номер unknown, С. 106539 - 106539

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0
Lithium decoration on B3O3 monolayer for enhanced reversible hydrogen storage: a DFT study DOI

Rezvan Rahimi,

Mohammad Solimannejad

Journal of Nanoparticle Research, Год журнала: 2025, Номер 27(5)

Опубликована: Май 1, 2025

Язык: Английский

Процитировано

0
Density functional theory investigation of hydrogen storage on superalkali OLi3 decorated graphene DOI
Yafei Zhang, Lin Chen

Diamond and Related Materials, Год журнала: 2025, Номер unknown, С. 112461 - 112461

Опубликована: Май 1, 2025

Язык: Английский

Процитировано

0