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

TitleCan main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation
Publication TypeJournal Article
Year of Publication2016
AuthorsKuriakose, N, Vanka, K
JournalDalton Transactions
Volume45
Issue14
Pagination5968-5977
Date PublishedJUN
ISSN1477-9226
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}(2)GeH (Ar = 2,6-(Pr2C6H3)-Pr-i), 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.

DOI10.1039/c5dt01058f
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

4.177

Divison category: 
Physical and Materials Chemistry