Decomposition mechanism and the effects of metal additives on the kinetics of lithium alanate

Literature Information

Publication Date 2011-12-21
DOI 10.1039/C2CP23253G
Impact Factor 3.676
Authors

Anderson Janotti, Chris G. Van de Walle


View Original

Abstract

First-principles density functional theory studies have been carried out for native defects and transition-metal (Ti and Ni) impurities in lithium alanate (LiAlH4), a potential material for hydrogen storage. On the basis of our detailed analysis of the structure, energetics, and migration of lithium-, aluminium-, and hydrogen-related defects, we propose a specific atomistic mechanism for the decomposition and dehydrogenation of LiAlH4 that involves mass transport mediated by native point defects. We also discuss how Ti and Ni impurities alter the Fermi-level position with respect to that in the undoped material, thus changing the concentration of charged defects that are responsible for mass transport. This mechanism provides an explanation for the experimentally observed lowering of the temperature for the onset of decomposition and of the activation energy for hydrogen desorption from LiAlH4.

Related Literature

The role of an active site Mg2+ in HDV ribozyme self-cleavage: insights from QM/MM calculations

Vojtěch Mlýnský, Nils G. Walter

2014-11-12 Paper

DOI: 10.1039/C4CP03857F

A designed bithiopheneimide-based conjugated polymer for organic photovoltaic with ultrafast charge transfer at donor/PC71BM interface: theoretical study and characterization

Shuang-Bao Li, Yu-Ai Duan, Yun Geng, Hai-Bin Li, Jian-Zhao Zhang, Hong-Liang Xu, Min Zhang, Zhong-Min Su

2014-09-03 Paper

DOI: 10.1039/C4CP03022B

Depth-selective microscopic observation of a photomobile liquid crystal polymer under UV illumination

Youngwoon Choi, Jeon Woong Kang, Zahid Yaqoob, Peter T. C. So, Tomomi Fujii, Shota Kuwahara, Kiyohide Takado, Tomiki Ikeda

2014-11-04 Paper

DOI: 10.1039/C4CP04602A

Urchin-like TiO2@C core–shell microspheres: coupled synthesis and lithium-ion battery applications

Junfeng Liu, Li Wang, Guoxin Zhang, Xiaoming Sun

2014-03-24 Communication

DOI: 10.1039/C4CP00155A

Correction: Plasmon-enhanced water splitting on TiO2-passivated GaP photocatalysts

Jing Qiu, Guangtong Zeng, Prathamesh Pavaskar, Zhen Li

2014-11-11 Correction

DOI: 10.1039/C4CP90165G

Electronic structure at nanocontacts of surface passivated CdSe nanorods with gold clusters

Deepashri Saraf, Anjali Kshirsagar

2014-02-27 Paper

DOI: 10.1039/C4CP00069B

Shock wave and modeling study of the thermal decomposition reactions of pentafluoroethane and 2-H-heptafluoropropane

C. J. Cobos, L. Sölter, E. Tellbach

2013-12-18 Paper

DOI: 10.1039/C3CP54274B

Enhanced visible light photocatalytic activity of Cu2O via cationic–anionic passivated codoping

Yao Jiang, Hongkunag Yuan

2014-11-05 Paper

DOI: 10.1039/C4CP03631J

Polymer-grafted multiwall carbon nanotubes functionalized by nitrene chemistry: effect on cooperativity and phase miscibility

Goutam Prasanna Kar, Priti Xavier, Suryasarathi Bose

2014-06-25 Paper

DOI: 10.1039/C4CP01594K

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.