Progress in the application of first principles to hydrogen storage materials
L Ruihan, H Feng, X Ting, L Yongzhi, Z Xin… - International Journal of …, 2024 - Elsevier
The first principle of calculation is a computational technique based on quantum mechanics
that may precisely determine the ground-state electronic structure and associated …
that may precisely determine the ground-state electronic structure and associated …
A surfactant-free strategy for synthesizing and processing intermetallic platinum-based nanoparticle catalysts
Using Pt3Fe nanoparticles as an example, a surfactant-free Np-KCl matrix method (Np
stands for nanoparticle) is developed for the synthesis of nanoparticles with controlled size …
stands for nanoparticle) is developed for the synthesis of nanoparticles with controlled size …
Hierarchically controlled inside‐out doping of Mg nanocomposites for moderate temperature hydrogen storage
ES Cho, AM Ruminski, YS Liu, PT Shea… - Advanced Functional …, 2017 - Wiley Online Library
Demand for pragmatic alternatives to carbon‐intensive fossil fuels is growing more strident.
Hydrogen represents an ideal zero‐carbon clean energy carrier with high energy density …
Hydrogen represents an ideal zero‐carbon clean energy carrier with high energy density …
Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides
This review deals with the destabilization methods for improvement of storage properties of
metal hydrides. Both theoretical and experimental approaches were used to point out the …
metal hydrides. Both theoretical and experimental approaches were used to point out the …
Synthesis, structural and hydrogenation properties of Mg-rich MgH 2–TiH 2 nanocomposites prepared by reactive ball milling under hydrogen gas
F Cuevas, D Korablov, M Latroche - Physical Chemistry Chemical …, 2012 - pubs.rsc.org
MgH2–TiH2 nanocomposites have been obtained by reactive ball milling of elemental
powders under 8 MPa of hydrogen pressure. The composites consist of a mixture of β-rutile …
powders under 8 MPa of hydrogen pressure. The composites consist of a mixture of β-rutile …
Ternary Mg-Nb-H polyhydrides under high pressure
Magnesium based alloys are promising solid materials for hydrogen storage. However, it is
a real challenge to synthesise hydrogen storage materials with high hydrogen storage …
a real challenge to synthesise hydrogen storage materials with high hydrogen storage …
DFT study of planar boron sheets: a new template for hydrogen storage
We study the hydrogen storage properties of planar boron sheets and compare them to
those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is …
those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is …
Hydrogen Desorption Below 150 °C in MgH2–TiH2 Composite Nanoparticles: Equilibrium and Kinetic Properties
Reversible hydrogen sorption coupled with the MgH2↔ Mg phase transformation was
achieved in the remarkably low 340–425 K temperature range using MgH2–TiH2 composite …
achieved in the remarkably low 340–425 K temperature range using MgH2–TiH2 composite …
Insights into catalytic behavior of TiMgn (n= 1–12) nanoclusters in hydrogen storage and dissociation process: a DFT investigation
The present study reports the insight of the catalytic behavior of TiMg n (n= 1–12)
nanoclusters in hydrogenation and dissociation reaction mechanism under density …
nanoclusters in hydrogenation and dissociation reaction mechanism under density …
Study of adsorption and dissociation pathway of H2 molecule on MgnRh (n= 1–10) clusters: A first principle investigation
R Trivedi, D Bandyopadhyay - international journal of hydrogen energy, 2016 - Elsevier
We report the interaction of hydrogen molecule with Mg n Rh clusters using density
functional formalism with an objective to study (a) the reactivity of small sized Mg n Rh …
functional formalism with an objective to study (a) the reactivity of small sized Mg n Rh …