Computer simulation of the effective double layer occurring on a catalyst surface under electro-chemical promotion conditions |
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Authors: | E P M Leiva C Vázquez M I Rojas M M Mariscal |
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Affiliation: | (1) INFIQC, Unidad de Matemática y Física, Fac. de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, 5000 Cordoba, Argentina |
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Abstract: | In this work, the structural and energetic properties of two typical catalytic surfaces, Na/Pt(111) and O/Pt(111), are studied
by means of quantum mechanical calculations and Monte Carlo Grand Canonical simulations. The simulations were performed with
electrostatic potentials at different truncation schemes. In order to elucidate the modification of catalyst surfaces produced
by the backspillover of ionic species onto Pt(111), the electrostatic field at the interface due to the electric double layer
was also analyzed. |
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Keywords: | Electrochemical promotion NEMCA effect Computer simulations Quantum mechanical calculations |
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