Reactivity of CO on Ni4 cluster- effect of spin multiplicity and H doping-A DFT investigation

CO binds strongly to Ni4 cluster, and reason behind higher dissociation energy barrier is investigated. Higher spin multiplicity and doping of hydrogen in Ni4 cluster reduces the dissociation energy barrier. Ab initio molecular orbital analysis and NBO analysis are carried out to understand the donor-acceptor relationship between CO adsorption on Ni4 cluster.81