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

Dalton Trans., 2015

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-(i)Pr2C6H3), 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.

Kumar Vanka hasn't uploaded this paper.

Let Kumar know you want this paper to be uploaded.

Ask for this paper to be uploaded.