UCLA

© 2018 American Chemical Society. Alcohol oxidation by O2 to carboxylic acid can be operated in water using noble-metal catalysts, but relies on the undesirable addition of a base such as sodium hydroxide. Using periodic density functional theory (DFT), we built a model including the chemisorption of hydroxide anion at the metal/water interface to rationalize the pivotal role of the added base on the catalytic activity. We demonstrate that the role of the base is to polarize the surface and that a similar promotion could be obtained by tuning the electronic properties of additives, alloy, and support.