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
