DFT calculations with and without spin polarization of the adsorption and decomposition of NCO and OCN on the Ag(110) surface

Abstract

The adsorption of C, N, O, CO, CN, NCO and OCN, as well as the decomposition of NCO and OCN on the Ag(110) surface were studied using the density functional theory (DFT) with and without spin polarization combined with the periodic slab model, at a 0.25 ML coverage. Adsorption energy, preferred adsorption site, structural parameters, diffusion barrier of each species were determined. Work function and dipole moment changes of the Ag(110) surface allowed us to determine the direction of the charge transfer. We analyzed the interaction between the adsorbate and the surface, in the framework of the Local density of states (LDOS). Our results have revealed that the C, N and O atoms were stable on the top and hollow sites. The CN, NCO and OCN molecules bind strongly with the Ag(110) surface. While, the CO molecule weakly adsorbs on the Ag(110) surface. We found that the NCO and OCN thermochemical decomposition on the Ag(110) surface is not favorable. The CI-NEB calculations have also confirmed that the NCO and OCN decomposition on the Ag(110) surface was endothermic.