Ethanol Oxidation on Gold Nanowire Containing Oxygen Impurities: A Study by Ab Initio Molecular Dynamics Simulations

Linear atomic chain (LAC) gold nanowires (Au-NWs) containing oxygen impurities are materials that could be used as supports to stimulate chemical reactions. Its peculiar structural characteristics, such as abnormal Au-Au bonds, make it interesting to explore the chemical reactions of this material at a theoretical level. This work investigated the chemical reaction of ethanol supported on Au-NW containing two oxygen impurities. Using ab initio molecular dynamics simulations, it was shown that the presence of oxygen impurity in the LAC conditions the minimum energy paths (MEP) that ethanol will follow in its chemical transformation. When the structure of the LAC contains two oxygen impurities, the formation of acetaldehyde and acetic acid as reaction products were observed. Specifically, the presence of two oxygen impurities in the LAC favors the migration of hydrogens of the -CH2- and -OH groups of ethanol towards the LAC. In addition, it was observed that the formation of the C-O bond was favored, which implies an additional reaction intermediate that leads to a total of two different reaction paths in ethanol oxidation.