| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394786 | Computational and Theoretical Chemistry | 2012 | 12 Pages |
Abstract
⺠Sb(III) and Sb(V) surface complexes are modeled using density functional theory. ⺠Several Sb distal coordinations at varying surface sites are modeled. ⺠Hematite is predicted to be more reactive towards Sb than isostructural alumina. ⺠DFT reaction energies predict that surfaces promote Sb oxidation. ⺠Several Sb surface complexes are predicted as potential reaction intermediates.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sara E. Mason, Thomas P. Trainor, Christoffer J. Goffinet,