A Computational Approach for the Rational Design of Bimetallic Clusters for Ethanol Formation from Syn-gas

Modeling shows that ethanol formation on bimetallic catalysts results from fast, low-energy diffusion pathways for intermediates and the presence of mixed-metal surface sites, which reduce barriers for CO insertion reactions. Selectivity to ethanol is improved by increasing coverage of mixed-metal sites, weakening CO adsorption strength, and suppressing methanation pathways.