Materials for Chemical Hydrogen Storage: Computational Study of Methanol and Alane Amine Derivatives.

Using computational quantum chemical methods, we propose to investigate the capacities of producing hydrogen from alane amine and methanol derivatives, with the former as starting compounds as well as catalysts. In this period of my research work, extensive efforts will be devoted to construct some following areas: Development of new catalysts for chemical hydrogen storage by means of construction of potential energy surfaces for H2 release in catalytic reactions. Exploration of the molecular mechanisms for H2 release from different derivatives of alane amines, such as: § higher isomer of ammonia alanes and its derivatives such as (NH3AlH3)n, Al3NnHn+3, AlH3-NH3-n(CH2)nNH3-n-AlH3 (n = 1 - 3). § chemical reactions produce H2 from methanol with or without catalysts (BH3/AlH3/NH3 and H2O, O2) § dimers, trimers and tetramers of methanol (CH3OH)3, (CH3OH)4 Attempts will be made to propose a consistent view on the H2 release mechanism, the potential materials for use in chemical hydrogen storage, and the role of simple hydrides as efficient catalysts for these important chemical and technological processes.

Keywords:Catalysis, Chemical hydrogen storage, Quantum computational chemistry, Potential energy surface

Disciplines:Inorganic chemistry, Organic chemistry, Theoretical and computational chemistry, Other chemical sciences