Transition states of physisorbed and chemisorbed H2 on the Al3 nanocluster

Transition states of physisorbed and chemisorbed H2 on the Al3 nanocluster

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