Ab initio study of CO adsorption on PdGa(1 1 0)

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• 作者：P. Bechthold ; P.V. Jasen ; J.S. Ardenghi ; E.A. Gonzá ; lez ; A. Juan<sup> ; sup><sup>cajuan@uns.edu.arsup>
• 关键词：PdGa ; DFT ; Intermetallic compounds ; CO adsorption
• 刊名：Computational Materials Science
• 出版年：2013
• 出版时间：April, 2013
• 年：2013
• 卷：71
• 期：Complete
• 页码：192-196
• 全文大小：787 K

文摘

CO adsorption is analyzed using Density Functional Theory (DFT) calculations. Changes in the electronic structure of PdGa(1 1 0) surface and CO bond after adsorption are addressed. CO is located only on Pd atop geometry with a tilted configuration (9.13¡ã from the perpendicular to the surface) and no interaction with Ga is detected. The Pd-Pd bond strength decreases 54.2 % as the new Pd-CO bond is formed. The C-O bond length change less than 1 % , compared to the gas phase value, while its bond overlap population decrease 46.2 % . The effect of CO is limited to its first Pd neighbor. Analysis of orbital interaction reveals the Pd-CO bond mainly involves s-s and s-p orbitals with less participation of Pd 4d orbitals. The computed CO vibration frequencies after adsorption shows a red shift from vacuum to ward 2013.85 cm<sup>?1sup>, which agrees with previous experimental data on PdGa intermetallic.