APLIKATION OF COMPUTATIONAL CHEMSITRY IN DETERMINATION OF MECHANISM REACTION OF HETEROATOM OXYGEN CONTENT REMOVAL IN BIOFUEL PRODUCTION

Yuniawan Hidayat, IF. Nurcahyo, Ria Armunanto, Triyono

MS analysis results showed that propene, butane and THF contained in the storage product with a retention time respectively 3.148, 3.267 and 4.883. Rate of reaction speed has been assumed to follow first-order and in this case at minutes of 45 greatest reaction rate constants indicate that the reaction proceeds effectively at the minute. The reaction rate is decreased after minutes 45 shows the catalyst began to deactivate. Intermediates that may occur from products butane and propene according Furimsky (2000) and Bejblova (2008) is the formation of butanol and butanal. Hydrolyzed buthanol which will be buthane and H2O while buthanal intermediates decomposed to propene and CO. When divided by the lowest energy between the two intermediates showed that the intermediates butanal two times more stable than the intermediates butanol is adsorbed on the catalyst surface. In thermodynamics, the reaction product will be more likely to produce propene.