The adsorotion and selective oxidation mechanism of steroidal alcohol 5α-cholestan-3β-ol by H2O2 over Chromium exchanged zeolites Cr-ZSM5 represented by a model clusters [(SiH3)4-AlO4-Cr], has been studied by using the ONIOM2 (B3LYP/6-31G(d,p):LANL2DZ) methodology. The computation results show that the adsorption and dissociation process of H2O2 followed by five step mechanism for selective oxidation of 5α-cholestan-3β-ol to 5α- cholestan-3-one, and the decomposition of grafted species (OC28H47) is the most difficult reaction due to relatively high activation barriers (Eact= 39.2 kcal.mol1-). The major role of Cr-ZSM5 as catalyst is the decomposition of O-H bonde of 5α-cholestan-3β-ol, this energy calculated to be 10.3 kcal.mol1-. The theoretical calculations performed in this study obviously indicate that Cr1+site in Cr-ZSM5 catalyst has a significant an important role on the catalytic oxidation of 5-alpha-cholestanol to 5-alpha-cholestanone by H2O2.
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