First-principles studies in Mg-based hydrogen storage Materials: A review

XB Xie, C Hou, C Chen, X Sun, Y Pang, Y Zhang, R Yu… - Energy, 2020 - Elsevier
Hydrogen storage efficiency is essential for a booming clean hydrogen energy economy. Mg-
based hydrogen storage materials have been intensively investigated due to their …

Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review

MG Shelyapina - Hydrogen, 2022 - mdpi.com
Hydrogen is an energy carrier that can be a sustainable solution for alternative energy with
zero greenhouse gas emissions. Hydrogen storage is a key point for hydrogen energy …

Effect of nitrogen doping on hydrogen storage capacity of palladium decorated graphene

VB Parambhath, R Nagar, S Ramaprabhu - Langmuir, 2012 - ACS Publications
A high hydrogen storage capacity for palladium decorated nitrogen-doped hydrogen
exfoliated graphene nanocomposite is demonstrated under moderate temperature and …

Investigation of spillover mechanism in palladium decorated hydrogen exfoliated functionalized graphene

VB Parambhath, R Nagar, K Sethupathi… - The Journal of …, 2011 - ACS Publications
Porous activated carbon or nanostructured carbon materials have a promising future as
hydrogen storage media. The hydrogen storage capacity of nanostructured carbon materials …

[HTML][HTML] Location-dependent effect of nickel on hydrogen dissociation and diffusion on Mg (0001) surface: Insights into hydrogen storage material design

Z Han, Y Wu, H Yu, S Zhou - Journal of Magnesium and Alloys, 2022 - Elsevier
Density functional theory (DFT) calculations have been performed to investigate the
hydrogen dissociation and diffusion on Mg (0001) surface with Ni incorporating at various …

Hydrogenation thermodynamics of melt-spun magnesium rich Mg–Ni nanocrystalline alloys with the addition of multiwalled carbon nanotubes and TiF3

X Hou, R Hu, T Zhang, H Kou, J Li - Journal of Power Sources, 2016 - Elsevier
Based on the complexity of hydrogen absorption/desorption process and from the
perspective of overall control, the as-cast Mg-10wt% Ni (Mg10Ni) alloy has been …

Facilitating de/hydrogenation by long-period stacking ordered structure in Mg based alloys

JW Liu, CC Zou, H Wang, LZ Ouyang, M Zhu - International journal of …, 2013 - Elsevier
We propose a simple strategy to effectively improve the hydrogenation and dehydrogenation
kinetics of Mg based hydrogen storage alloys. We designed and prepared an Mg 91.9 Ni 4.3 …

Core–shell nanostructured magnesium-based hydrogen storage materials: a critical review

Y Li, Q Zhang, L Ren, Z Li, X Lin, Z Ma… - Industrial Chemistry & …, 2023 - pubs.rsc.org
Hydrogen holds the advantages of high gravimetric energy density and zero emission.
Effective storage and transportation of hydrogen constitute a critical and intermediate link for …

Modeling reaction pathways for hydrogen evolution and water dissociation on magnesium

KS Williams, V Rodriguez-Santiago, JW Andzelm - Electrochimica Acta, 2016 - Elsevier
There are several chemical and electrochemical reactions that occur on a solvated
magnesium surface, many of which contribute to the localized corrosion of magnesium and …

First principles modeling of water dissociation on Mg (0001) and development of a Mg surface Pourbaix diagram

KS Williams, JP Labukas… - …, 2015 - meridian.allenpress.com
Density functional theory (DFT) was used to study water dissociation on the Mg (0001)
surface. The metal/water interface was modeled with a supercell approach, consisting of an …