Quantum mechanical simulations were used for the rational design of bimetallic catalysts that are optimally suited for the production of ethanol from syn-gas. Specifically, DFT simulations and BEP relations were used to map out the full reaction mechanism from syn-gas to ethanol for 16 bimetallic clusters that range in size from 13 to 38 metal atoms. These efforts were accelerated by the identification of key reaction descriptors that enabled the elimination of bimetallic systems that were less likely to be effective catalysts for the desired reactions. For the more promising bimetallic catalysts, microkinetic models were built, considering all necessary adsorption and reaction steps as well as the diffusion of intermediate species between varying metal surface sites. These simulations indicate the nature and stability of the various bimetallic nanocatalysts and more importantly identify specific metal combinations that are ideally suited for ethanol production.
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