Computational auxiliary for the progress of sodium-ion solid-state electrolytes

K Yang, D Liu, Z Qian, D Jiang, R Wang - ACS nano, 2021 - ACS Publications
All-solid-state sodium batteries (ASSBs) have attracted ever-increasing attention due to their
enhanced safety, high energy density, and the abundance of raw materials. One of the …

Multimode transistors and neural networks based on ion-dynamic capacitance

X Liang, Y Luo, Y Pei, M Wang, C Liu - Nature Electronics, 2022 - nature.com
Electrolyte-gated transistors can function as switching elements, artificial synapses and
memristive systems, and could be used to create compact and powerful neuromorphic …

Prevention of hydrogen embrittlement in steels

HKDH Bhadeshia - ISIJ international, 2016 - jstage.jst.go.jp
The essential facts about the nature of the hydrogen embrittlement of steels have now been
known for 140 years. It is diffusible hydrogen that is harmful to the toughness of iron. It …

Using density functional theory to study hydrogen diffusion in metals: A brief overview

DS Sholl - Journal of Alloys and Compounds, 2007 - Elsevier
Density functional theory (DFT) calculations have become a valuable complement to
experimental methods for studying the structures and dynamics of H in metal hydrides. This …

Hydrogenation properties of Mg–Al alloys

A Andreasen - International journal of hydrogen energy, 2008 - Elsevier
In this paper the properties of Mg–Al alloys in relation to hydrogen storage are reviewed.
The main topics of this paper are materials preparation, hydrogen capacity, thermodynamics …

Photoluminescence and optical properties of Eu3+/Eu2+-doped transparent Al2O3 ceramics

R Klement, K Drdlíková, M Kachlík, D Drdlík… - Journal of the european …, 2021 - Elsevier
Abstract Transparent Eu 3+-doped (0.05–0.15 at.%) alumina ceramics with fine-grained
microstructure were prepared and studied in terms of optical properties and …

Mechanism for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: A density functional theory study

G Zhang, X Wang, Y Xiong, Y Shi, J Song… - International journal of …, 2013 - Elsevier
Toward understanding physical interaction of hydrogen isotopes with α-Al2O3 barrier,
adsorption, dissociation and diffusion of hydrogen in α-Al2O3 (0001) slab have been …

[HTML][HTML] Mechanism for Adsorption, Dissociation, and Diffusion of Hydrogen in High-Entropy Alloy AlCrTiNiV: First-Principles Calculation

W Zheng, L Wu, Q Shuai, Z Li, H Wang, W Fu, Z Jiang… - Nanomaterials, 2024 - mdpi.com
To investigate hydrogen behaviors in the high-entropy alloy AlCrTiNiV, density functional
theory and transition state theory were used to explore the molecular H 2 absorption and …

Compensation effect in the hydrogenation/dehydrogenation kinetics of metal hydrides

A Andreasen, T Vegge… - The Journal of Physical …, 2005 - ACS Publications
The possible existence of a compensation effect, ie concurrent changes in activation energy
and prefactor, is investigated for the hydrogenation and dehydrogenation kinetics of metal …

Vanadium carbide coating as hydrogen permeation barrier: A DFT study

Y Liu, S Huang, J Ding, Y Yang, J Zhao - International Journal of Hydrogen …, 2019 - Elsevier
Density functional calculations are used to investigate hydrogen (H) behaviors in vanadium
carbide (VC). Molecular H 2 dissociation, atomic H diffusion and penetration are analyzed …