Surface structure sensitivity of the water-gas shift reaction on Cu(hkl) surfaces: A theoretical study

Article Abstract:

The experiment was done where the surface structure sensitivity of the water-gas shift (WGS) reaction over the Cu(111), Cu(100), and Cu(110) surfaces were studied using first-principles density functional calculations. Results obtained showed that the O atom prefers the fcc hollow, 4-fold hollow site, and long-bridge site on the Cu(111), Cu(100), and Cu(110) surfaces respectively.

Copper, Density functionals, Density functional theory, Surfaces (Physics), Properties

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Cluster and periodic DFT calculations: The adsorption of atomic nitrogen on M(111) (M= Cu, Ag, Au) surfaces

Article Abstract:

The adsorption of the N atom on the M(111) (M = Cu, Ag, Au) surfaces is investigated by means of quantum chemical calculations using both cluster and slab models. Optimized results indicate that the basis set of the N atom has a distinct effect on the adsorption energy but an indistinct one on the equilibrium distance.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Nitrogen Compounds, Electric properties, Quantum chemistry

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Surface-enhanced Raman scattering studies of 1,10-phenanthroline adsorption and its surface complexes on a gold electrode

Article Abstract:

The interface processes of 1,10-phenanthroline (phen) at a roughened Au electrode by surface-enhanced Raman scattering (SERS) is reported. The results prove the formation of surface complexes 1,10-phenAu2X6 or [1,10-phenAuX2]AuX4 during the electro-oxidation process of Au while phen and X coadsorbed on the surface.

Electrodes, Raman effect

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