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O: Fachverband Oberflächenphysik

O 101: Poster Session VIII: Oxides and insulators: Adsorption and reaction of small molecules II

O 101.7: Poster

Thursday, March 4, 2021, 13:30–15:30, P

Selective electrochemical reduction oxalic acid on anatase surfaces — •Gergely Juhasz — Tokyo Institute of Technology, Tokyo, Japan

Direct electrochemical reduction of carboxylic acids to alcohols is rare and has several potential applications such as raw material synthesis or energy storage. We studied the mechanism of the recently reported electrochemical reduction of oxalic acid on anatase nanoparticle surfaces. The questions we focused on were why the reduction occurs only on one of the carboxylic groups, what would be the necessary conditions to perform full 8 electron reduction, and why the reaction occurs only on anatase surfaces.

Calculations with DFTB methods revealed that the molecules can be reduced only on a carboxylic group that is not attached to the surface, and the other group works as an anchor and stays electrochemically inactive. This explains the preference for 4 electron reduction and the selectivity of the process. Further calculations showed that the majority of titanium-oxide surfaces prefer to bind both carboxylic groups of the oxalic acid, therefore they remain electrochemically inactive.