Coadsorption of potassium and carbon monoxide on Ni(111): A density functional theory study

Abstract

Corresponding to an experimental study with high-resolution electron energy loss spectroscopy ͓D. Pacilé et al., Chem. Phys. Lett. 413, 420 ͑2005͔͒, three possible coadsorption structures of 1 8 ML potassium with p͑2 ϫ 4͒ periodicity and 1 2 ML carbon monoxide with c͑2 ϫ 4͒ periodicity on Ni͑111͒ are calculated using density functional theory. The analysis of bond lengths and electronic structures of CO molecules with different distances to K shows that the K-induced effect is short ranged. The coadsorption structure formed by exposing CO after K is suggested to be the p͑2 ϫ 4͒-K / 4CO structure with K occupying the hollow site of the c͑2 ϫ 4͒ CO pattern. In addition, the possible reason for the observed difference in efficiencies of CO 2 formation with respect to different exposing orders of adsorbates is discussed.

Theoretical study of the influence of Na on CO adsorption and dissociation on Pd(111): Long-range or short-range interactions between co-adsorbates?

“…Similar results are also obtained in K + CO/ Pd(1 1 0) system with K at a low coverage (0.11 ML) [17]. Several theoretical works [8,18] have been carried out on CO co-adsorption with AMs, and most of them only considered CO co-adsorption at the adjacent site of AM, i.e. CO + K/Co(1 0 1 0) case [8], or argued that the AM-induced effect is short ranged, CO + K/Ni(1 1 1) [18].…”

“…Several theoretical works [8,18] have been carried out on CO co-adsorption with AMs, and most of them only considered CO co-adsorption at the adjacent site of AM, i.e. CO + K/Co(1 0 1 0) case [8], or argued that the AM-induced effect is short ranged, CO + K/Ni(1 1 1) [18]. Very recently, a systematical investigation was conducted on CO adsorption on K/Fe(1 0 0) [9], and the adsorption and activation of CO with respect to the CO-K distance and K coverage are discussed in detail.…”

Short‐Range Interactions in Na Coadsorption with CO and O on Ni(111)

“…Moreover, very recently a theoretical analysis [46] of the variation of CO bond lengths, the charge-density redistribution, and the energy shift of molecular levels performed for K + CO coadsorbed onto the NiA C H T U N G T R E N N U N G (111) surface indicates that the K-induced effect is short-ranged. The alkali-induced energy shift of the molecular levels causes the 2p* states to be partially occupied.…”

Surface structure and phase transition of K adsorption on Au(111): By ab initio atomistic thermodynamics

“…[1][2][3][4][5] Technologically, AMs can be used to increase electron emission rates and also as efficient promoters in electrochemistry and heterogeneous catalysis. [6][7][8] Scientifically, AM adsorption is one of the simplest processes but exhibits extremely rich physical and structural behaviors.…”