Adsorption-Oxidation ofCH3OHonV2O5; Reactivity of the Structural Defects

Jorge Sambeth, Luis Gambaro and Horacio Thomas
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Jorge Sambeth: CINDECA, UNLP, CONICET, 47 Nro 257 (1900) La Plata, Argentina
Luis Gambaro: CINDECA, UNLP, CONICET, 47 Nro 257 (1900) La Plata, Argentina
Horacio Thomas: CINDECA, UNLP, CONICET, 47 Nro 257 (1900) La Plata, Argentina

Surface Review and Letters (SRL), 1998, vol. 05, issue 02, 515-518

Abstract: In previous work theCH3OHadsorption–oxidation process on the (010) plane ofV2O5was 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 ofV2O5. 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 ofCH3OHtoH2COon the (010) plane is more favorable than on the structural defects and that the kink can be suitable for the oxidation ofCH3OHtoCO2.

Date: 1998
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DOI: 10.1142/S0218625X98000888

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