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ChemInform Abstract: Hydrogen Diffusion in MgH2Doped with Ti, Mn and Fe

Authors :
Ana Umićević
Vasil Koteski
Jana Radaković
Jelena Belošević-Čavor
Katarina Batalović
Source :
ChemInform. 46
Publication Year :
2015
Publisher :
Wiley, 2015.

Abstract

The role of Ti, Fe, and Mn on H diffusion in MgH2 is studied by DFT calculations using the PW91 generalized gradient functional on a 71 atom 2 x 2 x 3 supercell of rutile-type MgH2 in which one Mg host atom is replaced by the dopant.

Subjects

Subjects :
Dopant
Hydrogen
Diffusion
Doping
chemistry.chemical_element
02 engineering and technology
General Medicine
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
Crystallography
Generalized gradient
chemistry
Transition metal
Atom
Supercell (crystal)
0210 nano-technology

Details

ISSN :
09317597
Volume :
46
Database :
OpenAIRE
Journal :
ChemInform
Accession number :
edsair.doi...........528b674b4029d902cc4586cb140ba4c1
Full Text :
https://doi.org/10.1002/chin.201529006
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