High ozone chemisorption by using metal-cluster complexes: a DFT study on the nickel-decorated B12P12 nanoclusters

In the present study, by using first-principle study within the density functional theory (DFT), we investigated the ozone (O-3) chemisorption on the surface of pristine and nickel-decorated B12P12 nanoclusters. The important emphasis of this study is to follow changes in the electronic structures of the aforementioned nanoclusters upon adsorption of the O-3 molecule. Although we found strong chemisorption of O-3 on a pristine nanocluster (-282.7 kJ/mol), significant increases in adsorption were found by modifying the nanocluster's surface. Firstly, we found there are three possible sites on the surface of the nanocluster for nickel (Ni) decoration. For each Ni-decorated nanocluster, we searched its potential for adsorption of O-3 by using quantum chemical calculations. Depending on the location of decorated Ni, we found considerable increased values of O-3 adsorption energy (-340.8, -376.8, and -382.4 kJ/mol). We carried out calculations by taking into account the values of adsorption energy, bond distance, dipole moment study, charge analysis, frontier orbital analysis, and density of states of all relaxed systems.