Effect on Sn on the reactivity of Cu surfaces

Article Abstract:

Periodic, density functional theory (DFT-GGA) calculations, using PW91 (self-consistently) and RPBE functionals, are employed to determine preferred binding sites, adsorbate structures, and binding energies for the adsorption of atomic (H, N, O, S, and C), molecular (NO and CO), and radical (OH) species on Cu(111) and CuSn(0001) alloy surfaces. The results indicated the following order in the binding energies from the least to the most strongly bound: NO < CO < H < OH < N < O < S < C for Cu-terminated CuSn(0001).

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Tin, Analysis, Copper, Chemical reactions, Binding energy, Atomic properties

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Adsorption and decomposition of H2S on MgO(100), NiMgO(100) and ZnO(0001) surfaces: a first-principles density functional study

Article Abstract:

Research is presented describing the functional density study of electrostatic bonding.

Research, Electrostatics, Chemistry, Physical and theoretical, Physical chemistry, Density functionals, Density functional theory

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