Ab initio calculations and molecular dynamics simulation of H2 adsorption on CN3Be3+ cluster

Hydrogen adsorption properties of the CN 3 Be 3 + cluster have been studied using density functional theory and MP2 method with a 6–31++G** basis set. Five hydrogen molecules get adsorbed on the CN 3 Be 3 + cluster with a hydrogen storage capacity of 10.98 wt%. Adsorption of three H 2 molecules on one of the three Be atoms in a cluster is reported for the first time. It is due to the more positive charge on this Be atom than the remaining two. The average value for H 2 adsorption energy in CN 3 Be 3 + (5H 2 ) complexes is 0.41 (0.43) eV/H 2 at MP2 (wB97XD) level, which fits well within the ideal range. Adsorption energy from electronic structure calculations plays an important role in retaining the number of H 2 molecules on a cluster during atom-centered density matrix propagation (ADMP) molecular dynamics (MD) simulations. According to ADMP-MD simulations, out of five H 2 adsorbed molecules on CN 3 Be 3 + , four and two H 2 molecules remain absorbed on CN 3 Be 3 + cluster at 275 K and 350 K, respectively, during the simulation.