| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6528194 | Journal of Catalysis | 2012 | 7 Pages |
Abstract
⺠Basis site approach to modeling surface reaction rates is described. ⺠Adsorbate interactions are modeled with DFT-parameterized cluster expansion. ⺠Coverage-sensitive kinetic model of NO oxidation over Pt (1 1 1) is developed. ⺠Effect of adsorbate interactions on rates and derivatives is quantified.
Keywords
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Catalysis
Authors
C. Wu, D.J. Schmidt, C. Wolverton, W.F. Schneider,