Theoretical study of the

Abstract

Theoretical calculations of the potential energy surfaces along the minimum energy pathway have been performed for elementary step-wise dehydration reactions of molecules and ions of light-metal hydroaluminates (Li, Na, K, Mg, Ca and Zn) 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.