Theoretical aspects of methyl acetate and methanol activation on MgO(100) and (501) catalyst surfaces with application in FAME production

摘要: Abstract Density functional theory (DFT) calculations were carried out to study the activation of methyl acetate and methanol on MgO(100) MgO(501) surfaces integrated in context transesterification, interesterification glycerolysis reactions used biodiesel industry. First results indicate importance including dispersion forces calculations. On reverse steps C O H dissociations same reaction step are energetically favorable, while dissociation bond into methoxide fragments edge was found be exothermic with a low energy. For methanol, surface presence second coadsorbed molecule becomes more favoured compared isolated molecule, due fact that fragment is stabilized by intermolecular hydrogen bonding. This reflected decrease energy forward increase backward step, increasing probability have dissociated molecules among undissociated ones. These represent for better understanding from atomistic point view paths these corresponding catalytic processes.