| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379836 | Chemical Physics Letters | 2015 | 21 Pages |
Abstract
- We perform DFT study of H2 interaction with photoexcited triplet Ti8O16 nanocluster.
- Three scenarios are revealed: repulsion, physisorption, and dissociative photoadsorption.
- H2 physisorption is barrierless and exothermic (ÎH0 from â0.02Â eV to â0.11Â eV); exothermic dissociative H2 photoadsorption (ÎH0Â =Â âH0Â =Â â0.85Â eV) proceeds via barrier (0.04Â eV).
- The calculated Ti3+g-tensors match experimentally observed surface Ti3+ EPR signals.
- Oxygen hole stability affects neither energetics nor a mechanism of dissociation.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
R. Kevorkyants, M.N. Sboev, Yu.V. Chizhov,