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.
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