Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate molecule

Abstract

Theoretical calculations of the potential energy surfaces along the minimum energy pathway have been performed for elementary step-wise dehydration reactions of Ti tetrahydroaluminate by using the density functional (B3LYP) and coupled cluster (CCSD(T)) methods with the 6-311++G** basis set.

Keywords

• b3lyp
• ccsd(t)
• potential energy surfaces
• hydroaluminates
• dehydration
• hydrogen fuel
• hydrogen energetics