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

V.G. Kuznetsov, S.A. Titov, A.P. Baraban, I.E. Gabis

Результат исследований: Материалы конференцийтезисы

Аннотация

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
Язык оригиналаанглийский
Страницы1899
СостояниеОпубликовано - 2014
Опубликовано для внешнего пользованияДа
СобытиеThe 14th Session of the V.A. Fock meeting on quantum and Computational Chemistry - Самара, Российская Федерация
Продолжительность: 18 авг 201422 авг 2014
http://english.sctms.ru/novosti_centra/20160421-03/

Прочее

ПрочееThe 14th Session of the V.A. Fock meeting on quantum and Computational Chemistry
СтранаРоссийская Федерация
ГородСамара
Период18/08/1422/08/14
Адрес в сети Интернет

Fingerprint Подробные сведения о темах исследования «DFT study of the a-AlH3 optical absorption spectrum and the problem of UV activation of the dehydrogenation process.». Вместе они формируют уникальный семантический отпечаток (fingerprint).

  • Цитировать

    Kuznetsov, V. G., Titov, S. A., Baraban, A. P., & Gabis, I. E. (2014). DFT study of the a-AlH3 optical absorption spectrum and the problem of UV activation of the dehydrogenation process.. 1899. Выдержка из The 14th Session of the V.A. Fock meeting on quantum and Computational Chemistry, Самара, Российская Федерация. http://www.qcc.ru/~fock/meeting.ru.php