화학공학소재연구정보센터
Langmuir, Vol.12, No.1, 70-77, 1996
A Molecular-Orbital Study of Co Chemisorption on the Pd/W(110) System
The electronic influence of a W substrate on the CO chemisorptive properties of a Pd overlayer has been studied using a semiempirical molecular orbital formalism. The CO/Pd/W(110) system has been examined in relation with CO/Pd(100) and CO/W(110). Our results support previous experimental evidence of CO chemisorption inhibition in Pd/W systems. This behavior is explained in terms of the CO molecule electronic structure and is correlated with a shift of Pd valence band to greater binding energies.