Computational study of the mechanism of metathesis of alkanes by mo catalysts supported on silica (sio2)

Project Details

Description

The approval of alkanes is one of the most versatile processes in catalysis. through these reactions, new products can be obtained from abundant and inexpensive raw materials. the metathesis of alkanes constitutes one of these processes of homologation. in said reaction, two alkanes give rise to two new alkanes, one of longer chain and another of shorter chain. therefore, this reaction could be applied, for example, in the synthesis of fuels in the range of gasoline or diesel. the great challenge of this type of reactions is that it needs active and selective catalysts, for which ta, cr, mo, w and re catalysts have been used supported on silica (sio2) or alumina (al2o3). of all those metals, the ta and the w have been the most studied, while very few studies have devoted their attention to the mo,which is as or more active than those. of these studies, some suggest a mechanism that involves some known steps of the organometallic chemistry of mo. this mechanism is entirely based on experimental evidences, and until now certain aspects of these systems are not known.

Objective

Computationally study the general mechanism of the metathesis reaction of alkanes with organometallic catalysts of mo supported on silica.

Expected results

Article isi wos or scopus, accepted, linking undergraduate or graduate student. with the results of this research, potentially catalytic systems capable of metathesis could be designed, with different ligands to those already existing, and with better selectivity.
StatusFinished
Effective start/end date1/08/1731/01/19

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