Formic Acid Dehydrogenation on Surfaces — A Review of Computational Aspect

In this review, we have mainly shown the recent computational studies on formic acid adsorption and selective dissociation to produce hydrogen ( HCOOH → CO 2 + H 2 ) on several metal ( Pt , Pd , Ni , Cu , Rh and Au ) and metal oxide ( TiO 2 , MgO , ZnO and NiO ) surfaces, and both thermal decomposition and electro-catalytic oxidation have been discussed. The decomposition mechanisms of formic acid have been studied by using different computational models and methods, not only interesting and exciting but also different and controversial results have been reported. It is noted that the model systems used in these studies are too simple and idealized, and they cannot represent the real catalysts or the catalytic systems, and more sophisticated computational methodologies and real model systems under the consideration of the working conditions are therefore needed.