Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation

Abstract

The protolytic cleavage of the O–H bond in water and alcohols is a very important reaction, and an important method for producing dihydrogen. Full quantum chemical studies with density functional theory (DFT) reveal that germanium based complexes, such as HC{CMeArB}₂GeH (Ar = 2,6-ⁱPr₂C₆H₃), with the assistance of silicon based compounds such as SiF₃H, can perform significantly better than the existing state-of-the-art post-transition metal based systems for catalyzing dihydrogen generation from water and alcohols through the protolysis reaction.