[HTML][HTML] 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 …

Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides

J Grbović Novaković, N Novaković, S Kurko… - …, 2019 - Wiley Online Library
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 …

[HTML][HTML] Nanoconfined Water in Pillared Zeolites Probed by 1H Nuclear Magnetic Resonance

MG Shelyapina, DY Nefedov, AO Antonenko… - International Journal of …, 2023 - mdpi.com
Here, we report the results of our 1H nuclear magnetic resonance study of the dynamics of
water molecules confined in zeolites (mordenite and ZSM-5 structures) with hierarchical …

Dynamics of Guest Water Molecules in Pillared Mordenite Studied by 1H NMR Relaxation

MG Shelyapina, DY Nefedov, AO Antonenko… - Applied Magnetic …, 2023 - Springer
The dynamics of H2O molecules confined in mesopores of about 3.4 nm in size, formed by
amorphous SiO2 pillars separating 2D mordenite nanolayers, was probed by 1H nuclear …

[HTML][HTML] Quantitative probing of hydrogen environments in quasicrystals by high-resolution NMR spectroscopy

JJ Kweon, HI Kim, S Lee, J Kim, SK Lee - Acta Materialia, 2022 - Elsevier
Metal-based quasicrystals with unique quasi-periodic atomic arrangements are known to
store a large amount of hydrogen under reasonable pressure and temperature for practical …

Hydrogen diffusion in doped and undoped α-Ti: An ab-initio investigation

AV Bakulin, TI Spiridonova, SE Kulkova… - International Journal of …, 2016 - Elsevier
The hydrogen diffusion paths in undoped and doped α-Ti were studied by the projector
augmented wave method within the density functional theory. Our calculations confirm that …

Concentration dependence of hydrogen diffusion in α-iron from atomistic perspectives

MA Al Hasan, J Wang, YC Lim, A Hu, S Shin - international journal of …, 2019 - Elsevier
Abstract Evaluation of hydrogen diffusion in structural materials is essential to predict the
leakage and embrittlement of hydrogen storage applications. In this work, we investigate the …

New interatomic potential for simulation of pure magnesium and magnesium hydrides

DE Smirnova, SV Starikov, AM Vlasova - Computational Materials Science, 2018 - Elsevier
We develop an interatomic potential intended for the study of Mg-H system using atomistic
methods. The reported potential has an angular-dependent form and can be used for …

First-principle modeling of hydrogen site solubility and diffusion in disordered Ti–V–Cr alloys

OO Bavrina, MG Shelyapina, KA Klyukin… - International Journal of …, 2018 - Elsevier
Hydrogen diffusion and solubility in disordered alloys are of paramount importance to a
variety of practical applications from hydrogen storage materials to separation membranes …

Proton mobility in Ruddlesden–Popper phase H2La2Ti3O10 studied by 1H NMR

MG Shelyapina, DY Nefedov, AV Kostromin… - Ceramics …, 2019 - Elsevier
To study protons localization in H 1.83 K 0.17 La 2 Ti 3 O 10· 0.17 H 2 O and their motional
characteristics, complementary Nuclear Magnetic Resonance (NMR) techniques have been …