What is the energy barrier for H-2 dissociation on Group 13 sub-nanosized metal cluster to form dihydride? Density functional dependence study

摘要

H-2 dissociation on the Group 13 metal cluster Al-13 to form Al13H2 dihydride is investigated using density functional theory (DFT). The reaction pathway has been described and DFT method dependence of the calculated energetics is studied. To this end, 10 carefully chosen density functionals of the Generalized Gradient Approximation (GGA), hybrid GGA, meta-GGA and hybrid meta-GGA type are used in conjunction with the correlation-consistent basis sets (aug-cc-pVxZ where x = D and T).