TY - CONF

T1 - DFT study of the a-AlH3 optical absorption spectrum and the problem of UV activation of the dehydrogenation process.

AU - Kuznetsov, V.G.

AU - Titov, S.A.

AU - Baraban, A.P.

AU - Gabis, I.E.

PY - 2014

Y1 - 2014

N2 - The crystal α-AlH3 , the most stable polymorph of alane under ordinary conditions, is a perspective material as a hydrogen source for portable fuel cells due to its large volumetric and gravimetric hydrogen density [1]. Earlier it was shown [2], that the hydrogen desorption from α-AlH3, caused by the presence of hydrogen vacancies , becomes significantly faster after UV irradiation. However, a mechanism of UV activation of dehydriding process is not yet clear. To clarify it the information about the processes of light absorption in the UV range is necessary. First of all it is of interest whether the absorption of ultraviolet light is due to the perfect crystal or some defect center. In order to find this out we carried out the band structure and absorption spectrum calculations of the perfect α-AlH3 crystal. We used the DFT method implemented within CASTEP code package [3], which employs a plane wave basis set for valence electrons, the atomic core being incorporated by norm-conserving p

AB - The crystal α-AlH3 , the most stable polymorph of alane under ordinary conditions, is a perspective material as a hydrogen source for portable fuel cells due to its large volumetric and gravimetric hydrogen density [1]. Earlier it was shown [2], that the hydrogen desorption from α-AlH3, caused by the presence of hydrogen vacancies , becomes significantly faster after UV irradiation. However, a mechanism of UV activation of dehydriding process is not yet clear. To clarify it the information about the processes of light absorption in the UV range is necessary. First of all it is of interest whether the absorption of ultraviolet light is due to the perfect crystal or some defect center. In order to find this out we carried out the band structure and absorption spectrum calculations of the perfect α-AlH3 crystal. We used the DFT method implemented within CASTEP code package [3], which employs a plane wave basis set for valence electrons, the atomic core being incorporated by norm-conserving p

KW - a-AlH3 crystal

KW - optical absorption spectrum

KW - UV activation of the dehydrogenation process

KW - DFT method

KW - hydrogen vacancies

KW - total and partial DOS and oscillator strengths of optical transitions.

M3 - Abstract

SP - 1899

T2 - The 14th Session of the V.A. Fock meeting on quantum and Computational Chemistry

Y2 - 18 August 2014 through 22 August 2014

ER -