Contacts:

Tejs Vegge, Risø DTU, 4677-5818 (tejs.vegge@risoe.dk)

http://www.risoe.dtu.dk/About_risoe/research_departments/AFM/CV/teve.aspx

Recent computational screening of alkali-transition metal borohydride systems have predicted NaAl(BH₄)₄ to have favourable thermodynamic properties for hydrogen storage. In this project theoretical structures of Na_xAl_y(BH₄)_z will be investigated using DFT calculations. The goal is to identify thermodynamically stable structures which might be used for hydrogen storage. This goal will be pursued by calculating the electronic energies of the different alloys in their possible structures and omparing these with the energies of the possible decomposition products. In addition to the computational results, experiments concerning the stability and decomposition of the alloys will be conducted. Possible alloys will be synthesized, giving a basis for comparing theoretical results with experimental evidence.