Hydrogen divacancy diffusion: a new perspective on H migration in MgH2 materials for energy storage
Literature Information
Ralph Gebauer
The formation and diffusion of pairs of hydrogen vacancies (divacancies) in magnesium hydride is modeled using density functional theory. Compared to the commonly studied case of single hydrogen vacancies, it is found that divacancies are energetically favored over two isolated vacancies. Also, as a function of the diffusion axis considered, the calculated diffusion barriers of divacancies are either smaller or of comparable magnitude with respect to the diffusion barriers of a single vacancy. These findings shed new light on hydrogen transport in MgH2, which is of crucial importance to understand the kinetics of hydrogen take-up and release in this storage material.
Recommended Journals

New Journal of Chemistry

Russian Journal of General Chemistry

Chemical Communications

Saudi Pharmaceutical Journal

Russian Journal of Bioorganic Chemistry

Organic Process Research & Development

Current Opinion in Colloid & Interface Science

Crystallography Reports

Chemistry Education Research and Practice

Journal of Peptide Science
Related Literature
A regenerable immunochip for the rapid determination of 13 different antibiotics in raw milk
Katrin Kloth, Maria Rye-Johnsen, Andrea Didier, Richard Dietrich, Erwin Märtlbauer, Reinhard Niessner, Michael Seidel
DOI: 10.1039/B817836D
Chemical probes and methods for the study of protein arginine methylation
Tyler Brown, Terry Nguyen, Bo Zhou, Y. George Zheng
DOI: 10.1039/D3CB00018D
Temporal imaging of drug dynamics in live cells using stimulated Raman scattering microscopy and a perfusion cell culture system
William J. Tipping, Andrew S. Merchant, Rebecca Fearon, Nicholas C. O. Tomkinson, Karen Faulds, Duncan Graham
DOI: 10.1039/D2CB00160H
Development of ultra-high affinity bivalent ligands targeting the polo-like kinase 1‡
David Hymel, Buyong Ma, Hirokazu Tamamura, Ruth Nussinov, Terrence R. Burke, Jr.
DOI: 10.1039/D2CB00153E
An intramodular thioesterase domain catalyses chain release in the biosynthesis of a cytotoxic virulence factor
Rory Little, Felix Trottmann, Miriam Preissler, Christian Hertweck
DOI: 10.1039/D2CB00121G
The role of biosensors in the detection of emerging infectious diseases
Roland De Marco
DOI: 10.1039/B603402K
Interpretation of anomalously long crosslinks in ribosome crosslinking reveals the ribosome interaction in stationary phase E. coli
Santosh A. Misal, Bingqing Zhao, James P. Reilly
DOI: 10.1039/D2CB00101B
Discrete microfluidics with electrochemical detection
Solitaire Lindsay, Terannie Vázquez, Ana Egatz-Gómez, Suchera Loyprasert, Antonio A. Garcia, Joseph Wang
DOI: 10.1039/B617631C
The catechol moiety of obafluorin is essential for antibacterial activity
Sibyl F. D. Batey, Melissa J. Davie, Edward S. Hems, Jonathon D. Liston, Thomas A. Scott, Silke Alt, Christopher S. Francklyn, Barrie Wilkinson
DOI: 10.1039/D3CB00127J
You might also like
What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?
Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...
How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?
Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...
How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?
Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...
What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?
When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...
What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?
Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...
Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?
Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...
How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?
Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...
What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?
1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...
Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?
There are alternative reagents and compounds that can be used in the synthesis o...
What is Tungsten(IV) oxide (CAS: 12036-22-5)?
Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.



![3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure 3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure](https://static.chemtradehub.com/structs/773/77359-11-6-0d04.webp)
