화학공학소재연구정보센터
Journal of Catalysis, Vol.167, No.2, 408-411, 1997
Effects of Chemisorption on the Surface-Composition of Bimetallic Catalysts
We have investigated the effect of hydrogen chemisorption on the surface composition of bimetallic RhPt catalytic clusters using the bond order metal simulation model. The differences in adsorption energies of hydrogen on Rh and on Pt for one monolayer of hydrogen are obtained by scaling the values for single-hydrogen adsorption, predicted by non-self-consistent electron density functional theory, until the results for surface segregation data from nuclear magnetic resonance are reproduced, We find the best fit with energy differences of -8.19 and -12.75 kJ/mol for three- and fourfold fee hollow sites, respectively, in excellent agreement with the recent calorimetric measurements of -6 kJ/mol for the average heat of adsorption, In the presence of hydrogen, our cluster surfaces are Rh-rich, especially for the fcc(100) faces, completely reversing the segregation of Pt to the surface of the bare cluster.