Affiliation:
1. CINDECA, UNLP, CONICET, 47 Nro 257 (1900) La Plata, Argentina
Abstract
In previous work the CH 3 OH adsorption–oxidation process on the (010) plane of V 2 O 5 was studied both theoretically and experimentally. In the present work, we have studied this process on idealized structural defects (kinks, steps, corners) of the (010) plane of V 2 O 5. The study was based on calculations of the variation of the total system energy by the extended Hückel method (ASED — atom superposition and electron delocalization). The results demonstrated that the oxidation of CH 3 OH to H 2 CO on the (010) plane is more favorable than on the structural defects and that the kink can be suitable for the oxidation of CH 3 OH to CO 2.
Publisher
World Scientific Pub Co Pte Lt
Subject
Materials Chemistry,Surfaces, Coatings and Films,Surfaces and Interfaces,Condensed Matter Physics