Chemisorption of OCN on Cu (100) surface: a density functional study

Hu, Jiang; Li, Yi; Li, Jun Qian; Zhang, Yong Fan; Lin, Wei; Jia, Gui Xiao

doi:10.1016/j.jssc.2004.04.041

Cited by 24 publications

(33 citation statements)

References 29 publications

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“…In this sense, the observed discrepancy could be explained if one regards the occurrence of any other possible adsorption mode of cyanate on these oxide electrodes. Density functional theory (DFT) calculations also predicted various types of side-on adsorption of OCN on Cu (100) with vibrational frequencies of 2120 -2160 cm -1 [56]. Although not found experimentally on bare Cu electrode, this type of side-on bonded cyanate could be formed by cyanide electro-oxidation on the surface of the Cu x Co 3-x O 4 spinel.…”

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confidence: 86%

“…Experimental and theoretical works have established that cyanate (OCN) adsorbs on metals linearly and perpendicularly to the surface, as a terminal ligand, bonded via the N atom [56,57].…”

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confidence: 99%

“…5b). It is generally accepted that the exact shift in the absorption frequency of adsorbed cyanate is dependent both on the electronic properties (nature) of the surface and on coverage effects [56,57,60]. In this sense, the observed discrepancy could be explained if one regards the occurrence of any other possible adsorption mode of cyanate on these oxide electrodes.…”

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confidence: 99%

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Electrocatalytic oxidation of cyanide on copper-doped cobalt oxide electrodes

Berenguer

Rosa-Toro

Quijada

et al. 2017

Applied Catalysis B: Environmental

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Copper and copper oxides are well-known excellent catalysts in several chemical processes, but their low mechanical and electrochemical stability restrict their direct utilization as electrodes in electrolytic processes. In this work, the incorporation of copper into cobalt oxide (Cu x Co 3-x O 4 ) is presented as an excellent approach to obtain highly active and robust copper-based electrocatalysts. Particularly, the electrocatalytic performance of Ti-supported Cu x Co 3-x O 4 electrodes (with 0 ≤ x ≤ 1.5) has been studied for the oxidation of cyanide in alkaline media.Cyclic voltammetry and electrolysis runs show an outstanding effect of Cu on the activity, efficiency and kinetics of spinel Cu x Co 3-x O 4 electrodes for CN − electro-oxidation. Despite being active oxides with high activity towards water oxidation, copper saturated (x = 1.0) and oversaturated (x = 1.5) spinels exhibit unprecedented 100 % current efficiencies for the electrooxidation of CN − in aqueous electrolyte. In-situ surface enhanced Raman spectroscopy (SERS) reveals the specific adsorption of CN − ions on surface Cu species to be involved in the electrocatalytic oxidation mechanism. This electrocatalytic activity has been attributed to surface Cu(II) in the spinel lattice. Furthermore, the Cu x Co 3-x O 4 electrodes also display high

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mentioning

confidence: 86%

“…Experimental and theoretical works have established that cyanate (OCN) adsorbs on metals linearly and perpendicularly to the surface, as a terminal ligand, bonded via the N atom [56,57].…”

mentioning

confidence: 99%

mentioning

confidence: 99%

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Electrocatalytic oxidation of cyanide on copper-doped cobalt oxide electrodes

Berenguer

Rosa-Toro

Quijada

et al. 2017

Applied Catalysis B: Environmental

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“…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.…”

Section: Introductionmentioning

confidence: 99%

“…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].…”

Section: Introductionmentioning

confidence: 99%

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

Boungou

N’dollo

Malonda-Boungou

et al. 2016

Journal of the Korean Physical Society

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The adsorption of isocyanate (NCO) on a Ag (001) surface with different coverages [θ = 0.25, 0.50, 0.75 and 1.00 monolayer (ML)] is studied by using density functional theory and the periodic slab model. Adsorption energies, geometrical parameters and work function changes are calculated. We found that the most energetic sites are the bridge for 0.25 ML and the hollow for 0.50, 0.75 and 1.00 ML. The change in the work function depends on both the adsorption site and the NCO coverage. A detailed analysis of the computed local density of states shows that the NCO π and σ states strongly interact with the Ag (pz, dz2) bands.

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