Abstract
Density functional theory (DFT) calculations, including the effect of van der Waals (vdW) forces (vdW-DF), have been performed to study the adsorption of isocyanic (HNCO) on the defective and perfect Rh(001) surfaces. We have considered Rh adatom on Rh(001) surface as a model of defective Rh(001) surface. Our calculations show that on the perfect surface, the HNCO prefers to adsorb on the bridge site, with or without the inclusion of vdW correction. However, the inclusion of vdW forces results in the reduction of adsorption energy relative to values obtained from pure DFT. Regarding the defective surface in particular, the Rh-adatom results in greater stability of the adsorbed HNCO when compared to HNCO adsorbed on a perfect surface. Also, the interaction between the HNCO and the surface has been analyzed in terms of projected density of states (PDOS). It is observed that huge hybridization occurs between the 2p orbital of N (i.e. of HNCO) and Rh 4d band, thus providing the electronic origin of the observed stability.
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