Advances in theoretical methods, in particular density functional theory (DFT), make it possible to describe catalytic reactions at surfaces with the detail and accuracy required for computational results to compare with experiment in a meaningful way. The theoretical studies also describe chemical reaction networks and understand variations in catalytic activity from one catalyst to another. Such understanding allows the theoretical optimization for better catalysts.
In the current report we discussed the theoretical studies in the past few years on decomposition and synthesis of methanol and ethanol on various catalyst surfaces. The knowledge of reactions including the intermediates and transition states along different reaction pathways together with kinetic modeling was demonstrated. The theoretical studies on alcohol synthesis help gain better understanding of the complex kinetics and the roles that each component of a catalyst plays. In general, moving from mono-functional catalysts to multi-functional catalysts by increasing the complexity offers new opportunities to tune the behavior of a catalyst. A good multi-functional catalyst is not necessary to compromise the binding strong enough to adsorb and dissociate reactants and weak enough to allow the formation of intermediates and removal of products; instead, it may take advantage of each component, which catalyzes different elementary steps depending on its unique activity. The synergy between the different components can enable the multi-functional catalyst a novel activity in catalysis. This is of great importance for rational design of better catalysts for alcohol renewal synthesis and efficient use.