Quantum Chemic al Modeling on Active Rutile TiO۲ Cat alyst in Oxidative Couplin g of Meth ane (OCM ) Process

Metha ne is the m ost abundant component of natural g as, usually containing o ver ۹۰% mole of the hy drocarbon fraction, an d represents a possible raw material for the synthesis of more valuab le products such as et hylene [۱]. Formation of higher hydrocarbons from methane, which is the most abundant component of natural gas, is at the heart of several important industrial processes and the o xidative coupling of methane (OCM) represen ts the one viable route in this field. In recent y ears, several theoretical studies invo lving ab ini tio methods have been conducted t o better eluc idate the mechanism o f OCM proc ess [۲]. Th ese investig ations aim at characterizing the ideal conditions for catalytic process:Effective catalysts for the reac tion are lar gely rare earth, alkali and alkaline e arth oxides; act as important catalysts in oxidative coupling of methane [۳]. In this work, we reported ab initio cluster quantum chemical calculations of the modeling of titani um oxide ca talyst to fin d the most proper clust er model for rutile structure of bulk titanium oxide and after identificati on of the active sites of catalyst surf ace.

کلیدواژه ها:

Oxid ative Coupl ing of Methane ، TiO۲ Catalyst ، Ab initio ، DFT.