Chemisorption of isocyanate (NCO) on the Pd(100) surface at different coverages

Theoretical Simulation of isocyanate (NCO) adsorption on the Ag(001) surface

“…For each site, the adsorption energy decreases with increasing NCO coverage, indicating a strong repulsive interaction between chemisorbed NCO species. A similar decreasing tendency is also obtained for NCO adsorbed on Pd(100) [14] and Cu(100) [15]. However, the E ads values do not show the same site preference when they are calculated for a similar NCO coverage of the slab.…”

“…As reported by Garda et al [13][14][15] because NCO cannot be produced over pure metals via the NO + CO reaction at low pressures, attempts have been made * E-mail: nmdollo@yahoo.fr to circumvent this problem by adsorbing isocyanic acid (HNCO). In particular, HNCO has been observed to interact in a very different way on transition-metal (TM) surfaces.…”

“…Only a few theoretical studies about NCO adsorption on well-defined transition-metal surfaces are available in the published literature [13][14][15][25][26][27]. Yang and Whitten [25] studied the chemisorption of NCO on Ni(100) by using ab initio configuration interaction theory and the cluster model method.…”

“…The same cluster model method was used by Hu et al [27] and Garda et al [13] to study the interaction of NCO on Cu(100). Belelli et al [14,15] used density functional theory (DFT) in the periodic slab approach to study NCO molecular adsorption on Cu(100) [14] and Pd(100) [15].…”

“…The main goal is to study the energetics of NCO adsorption and to make a contribution to the understanding of the NCO-metal and NCO-NCO interaction at the molecular level. For the various adsorption sites, we follow the experimental and the theoretical works [13][14][15]20,25,27] that have established that the isocyanate complex adsorbs linearly and perpendicularly to the surface bonded via the N atom.…”