| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395141 | Computational and Theoretical Chemistry | 2011 | 8 Pages |
Abstract
⺠The interaction of methane with ZSM-5 porous substrate has been investigated by means of DFT and DFT-D calculations. ⺠Dispersion energies are crucial for a correct energetics and long range forces drive the adsorption processes. ⺠The same trend was observed considering H atom, H2 molecule and CH3 radical species.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Costantino Zazza, Nico Sanna, Maria Rutigliano, Mario Cacciatore, Amedeo Palma,