Computer simulation of the effective double layer occurring on a catalyst surface under electrochemical promotion conditions

E. P. M. LEIVA; C. VAZQUEZ; M. I. ROJAS; M. M. MARISCAL

JOURNAL OF APPLIED ELECTROCHEMISTRY

Springer

Año: 2008 vol. 38 p. 1065 - 1065

0021-891X

n this work, the structural and energeticproperties of two typical catalytic surfaces, Na/Pt(111) andO/Pt(111), are studied by means of quantum mechanicalcalculations and Monte Carlo Grand Canonical simula-tions. The simulations were performed with electrostaticpotentials at different truncation schemes. In order toelucidate the modification of catalyst surfaces produced bythe backspillover of ionic species onto Pt(111), the elec-trostatic field at the interface due to the electric double layer was also analyzed.