Unraveling the potential of solid-state hydrogen storage materials: Insights from first principle calculations

Y Xu, Y Zhou, C Li, S Dong, H Liu, W Yang, Y Li… - Fuel, 2024 - Elsevier
Hydrogen is a promising clean energy carrier, but its widespread adoption relies on the
development of efficient and safe storage solutions. Solid-state materials have emerged as …

A DFT study on the promising hydrogen storage performance of a light metal atom-decorated ZnO monolayer

S Yang, H Yin, G Lei, Z Lan, Z Wang, H Xu… - International Journal of …, 2024 - Elsevier
The potential H 2 adsorption/storage performance of the ZnO monolayer decorated with
alkaline or alkaline earth metal atoms was studied using first-principle density functional …

A novel lithium decorated N-doped 4, 6, 8-biphenylene for reversible hydrogen storage: Insights from density functional theory

X Zhang, F Chen, B Jia, Z Guo, J Hao, S Gao… - International Journal of …, 2023 - Elsevier
Abstract Two-dimensional (2D) carbon-based (C-based) and carbon-nitrogen (C–N)
materials have great potential in the energy harvest and storage fields. We investigate a …

Construction of transition metal-decorated boron doped twin-graphene for hydrogen storage: A theoretical prediction

S Dong, E Lv, J Wang, C Li, K Ma, Z Gao, W Yang… - Fuel, 2021 - Elsevier
The exploitation of solid hydrogen storage materials is an essential part of the large-scale
utilization of hydrogen energy. However, existing hydrogen storage materials cannot have …

A reversible hydrogen storage material of Li-decorated two-dimensional (2D) C4N monolayer: First principles calculations

Y Zhang, P Liu, X Zhu, Z Liu - International Journal of Hydrogen Energy, 2021 - Elsevier
Abstract Two-dimensional (2D) materials can be regarded as potential hydrogen storage
candidates because of their splendid chemical stability and high specific surface area …

NH3 capture and detection by metal-decorated germanene: a DFT study

AN Sosa, JE Santana, Á Miranda, LA Pérez… - Journal of Materials …, 2022 - Springer
We report an investigation of the adsorption of ammonia (NH3) on pristine, alkali (Li, Na, K),
alkaline earth (Mg, Ca), and transition metal (Sc, Pd, and Ag) decorated germanene using a …

High-capacity hydrogen storage in Li-decorated defective penta-BN2: A DFT-D2 study

Q Yin, G Bi, R Wang, Z Zhao, K Ma - International Journal of Hydrogen …, 2023 - Elsevier
The high gravimetric density is important for the application of the materials in hydrogen
storage. In this study, a defective penta-BN 2 monolayer structure (P-BN 2) with Li …

Light metal decorated graphene-like Si2BN monolayers as hydrogen storage media: A DFT investigation

M Jiang, J Xu, P Munroe, ZH **e, Z Chen - International Journal of …, 2024 - Elsevier
The hydrogen storage properties of an alkali metal (Li, Na, K) or alkaline earth metal (Be,
Mg, Ca) decorated Si 2 BN monolayer were studied based on first-principles calculations …

Enhanced reversible hydrogen storage performance of light metal-decorated boron-doped siligene: a DFT study

BJ Cid, AN Sosa, Á Miranda, LA Pérez… - International Journal of …, 2022 - Elsevier
The use of nanomaterials for hydrogen storage could play a very important role in the large-
scale utilization of hydrogen as an energy source. However, nowadays several potential …

A DFT investigation: high-capacity hydrogen storage in metal-decorated doped germanene

AN Sosa, BJ Cid, Á Miranda, LA Pérez… - Journal of Energy …, 2023 - Elsevier
Germanene is a two-dimensional nanomaterial that has been successfully synthesized and
has promising applications in sensing and energy storage. Recent research has focused on …