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 …

Ab Initio Study on the Potential of Metal-Decorated Pristine and Activated Carbyne for Hydrogen Storage Applications

LA Desales-Guzmán, E Vazquez-Rivas… - Energy & …, 2023 - ACS Publications
One-dimensional (1D) materials are potential hydrogen storage candidates due to their low
density, large surface area, and high structural stability. Taking into consideration a study …

Hydrogen adsorption, desorption, sensor and storage properties of Cu doped/decorated boron nitride nanocone materials: A density functional theory and molecular …

A Kose, MF Fellah - International Journal of Hydrogen Energy, 2024 - Elsevier
The hydrogen storage and sensor properties of Cu-modified boron nitride nanocone
(BNNC) structure were comprehensively investigated using the density functional theory …

Potential Benefits, Challenges and Perspectives of Various Methods and Materials Used for Hydrogen Storage

PK Panigrahi, B Chandu, MR Motapothula… - Energy & …, 2024 - ACS Publications
Fossil fuels, which are extremely harmful to the environment and not renewable,
predominantly serve the majority of the world's energy needs. Currently, hydrogen is …

Tailoring TiO2 finite nanotubes: Doping-induced modulation of electronic, optical, and hydrogen storage properties

MAS Sakr, W Osman, OH Abd-Elkader, H Abdelsalam… - Fuel, 2024 - Elsevier
In this study, we employ density functional theory calculations to investigate the properties of
finite single walled TiO 2 finite nanotubes (TiO 2 NTs). The constructed nanotubes …

Thermal Decomposition Mechanism of Ammonium Nitrate on the Main Crystal Surface of Ferric Oxide: Experimental and Theoretical Studies

Q Lu, Y Hu, J Yang, H Yang, L Xiao, F Zhao, H Gao… - Langmuir, 2024 - ACS Publications
Understanding the decomposition process of ammonium nitrate (AN) on catalyst surfaces is
crucial for the development of practical and efficient catalysts in AN-based propellants. In …

Influence of different cone angles for hydrogen adsorption of cup-stacked carbon nanotube: A DFT study

Z Xu, M Sun, Y Sui, Y Wang, J Yan, H Liu - International Journal of …, 2024 - Elsevier
Many phenomena remain to be investigated regarding the micro adsorption kinetics of
hydrogen storage in different carbon nanomaterials. The hydrogen adsorption behaviour on …

BeS decorated with alkali-metal atom for outstanding and reversible hydrogen storage: A DFT study

W Xu, Y Zhou, S Yang, G Lei, W Xie, M Xu… - International Journal of …, 2024 - Elsevier
The potential for decorating single Li, Na, or K atoms onto BeS monolayers and their
subsequent hydrogen storage performance were investigated using first-principle density …

Multiple Ti and Li doped carbon nanoring for hydrogen storage

C Gend, A Chaudhari - International Journal of Hydrogen Energy, 2023 - Elsevier
Abstract Multiple Ti and Li atom doped carbon nanorings are considered for hydrogen
storage using density functional theory for the first time. There are five six membered carbon …

Be doped carbon nanoring for hydrogen storage using density functional theory

C Gend, A Chaudhari - Journal of Energy Storage, 2022 - Elsevier
We have studied hydrogen uptake properties of Be doped carbon nanoring structures using
density functional theory. The nanoring considered consists of five six-membered carbon …