A DFT study of CO dissociation on Ni (111) surface

Density function theory has been used to describe the adsorption of C, O and CO on a Ni(111) surface. And two possible reaction pathways for CO dissociation have been investigated by using the nudged elastic band method. From our calculation results, the suitable dissociation pathway and the configuration of transition state have been identified. At the transition state, CO lies down on Ni surface. C of CO is situated on a bridge site and O of CO is also situated on a neighboring bridge site. The calculated activation energy is 104 kJ/mol. This value is coincident with reported experimental value. Analysis of the projected density of states for the transition state of CO dissociation reaction has been also carried out. It shows that the configuration of transition state in the suitable reaction pathway has a stronger interaction with Ni surface and is more stabilized in comparison with another reaction pathway.