Buscar
Mostrando ítems 1-2 de 2
Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster
(Wiley, 2010-10)
Density functional theory was used to study the mechanism for the oxidation of methanol to formaldehyde. A vanadium oxide cluster O[DOUBLE BOND]V(OH)3 has been utilized to represent the catalytic system under hydrated ...
Estudis teòrics de clusters, superfícies i cristalls d'òxids metàl.lics. Propietats estructurals, electròniques i catalítiques
(Universitat Jaume I, 2001-06-27)
La present tesi doctoral tracta la modelitzacio de diferents estats de la materia: clusters o agregats, superficies i cristalls d'oxids metal.lics. Els metodes disponibles per abordar cada sistema han estat breument descrits, ...