Exploring the structural, hydrogen storage capacity, electronic and optical properties of H-rich AlHx (x= 4, 5 and 6) hydrogen storage materials: A first-principles study
Y Pan, Z Yang, H Zhang - International Journal of Hydrogen Energy, 2024 - Elsevier
Although Al–H hydrides are promising hydrogen storage materials due to the high hydrogen
storage capacity and low density, the structural stability, electronic and optical properties of …
storage capacity and low density, the structural stability, electronic and optical properties of …
Hydrogen storage on MgO supported TiMgn (n= 2–6) clusters: A first principle investigation
S Chatterjee, D Bandyopadhyay - International Journal of Hydrogen Energy, 2024 - Elsevier
The current study explores the potential of MgO-supported finite-sized TiMg n (n= 2–6)
nanoclusters as hydrogen storage materials, employing density functional theory with a spin …
nanoclusters as hydrogen storage materials, employing density functional theory with a spin …
Hydrogen storage in Ti doped 4-6-8 biphenylene (Ti. C468): Insights from density functional theory
CP Bhat, D Bandyopadhyay - International Journal of Hydrogen Energy, 2024 - Elsevier
Hydrogen storage exploration in carbon-based materials is pivotal for advancing energy
technologies. This study employs first-principles Density Functional Theory (DFT) …
technologies. This study employs first-principles Density Functional Theory (DFT) …
Exploring the potential of α-Ge (1 1 1) monolayer in photocatalytic water splitting for hydrogen production
In this study, the structural, electronic, and optical properties of 2D α-Ge (1 1 1) are
investigated using Density Functional Theory (DFT) calculations, complemented by many …
investigated using Density Functional Theory (DFT) calculations, complemented by many …
[HTML][HTML] Structure, electronic property and relative stability of Ninδ (n= 2-16; δ= 0,±1) clusters
PF Li, D Die, SZ Die - Physics Letters A, 2024 - Elsevier
Ab initio calculation and CALYPSO method have been applied to research the structure,
electronic property and relative stability of Ni n δ (n= 2-16; δ= 0,±1) clusters. A distinct growth …
electronic property and relative stability of Ni n δ (n= 2-16; δ= 0,±1) clusters. A distinct growth …
The relationship between hydrogen storage capacity and 4d transition metal-carbon surface binding energy
CS Sergio, FNN Pansini, M de Campos - Chemical Physics Letters, 2024 - Elsevier
This study explores the correlation between the strength of 4 d-transition metal (TM)/surface
binding energy (BE) and the hydrogen storage capacity in decorated (TM@ CNF) and …
binding energy (BE) and the hydrogen storage capacity in decorated (TM@ CNF) and …