Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation
Title | Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation |
Publication Type | Journal Article |
Year of Publication | 2016 |
Authors | Kuriakose, N, Vanka, K |
Journal | Dalton Transactions |
Volume | 45 |
Issue | 14 |
Pagination | 5968-5977 |
Date Published | JUN |
ISSN | 1477-9226 |
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. |
DOI | 10.1039/c5dt01058f |
Type of Journal (Indian or Foreign) | Foreign |
Impact Factor (IF) | 4.177 |
Divison category:
Physical and Materials Chemistry