| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6533753 | Microporous and Mesoporous Materials | 2013 | 9 Pages |
Abstract
⺠Alkane adsorption in chabazite is modelled using electronic structure theory. ⺠Finite temperature effects are estimated by molecular dynamics simulations. ⺠An extrapolation mechanism to finite temperature is proposed. ⺠Results are critically compared to experimental data.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Catalysis
Authors
Florian Göltl, Jürgen Hafner,