Issue 14, 2016

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
17 Mar 2015
Accepted
29 May 2015
First published
01 Jun 2015

Dalton Trans., 2016,45, 5968-5977

Author version available

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

N. Kuriakose and K. Vanka, Dalton Trans., 2016, 45, 5968 DOI: 10.1039/C5DT01058F

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