Transition states of physisorbed and chemisorbed H2 on the Al3 nano-cluster

chemisorption and physisorption of H2 on the Al3 nano-cluster have been studied by density functional theory. PBE/DNP has been used for all geometry and transition states optimizations. Results show that unlike to the bulk of Aluminium, its nano-cluster Al3 can adsorb hydrogen molecule in both physical and chemical forms. The maximum binding energy of chemisorption is about -36 kcal mol-1. Transition state energy for physisorption to chemisorption conversion is 4.32 kcal mol-1, which shows that it is possible to cleave the H-H bond with low energy