Molecular dynamics simulations of H2O with sites of Cu-I-FAU and Cu-II-FAU
| Title | Molecular dynamics simulations of H2O with sites of Cu-I-FAU and Cu-II-FAU |
| Publication Type | Journal Article |
| Year of Publication | 2005 |
| Authors | Berthomieu, D, Krishnamurty, S, Heine, T, Goursot, A |
| Secondary Authors | Cejka, J, Zilkova, N, Nachtigall, P |
| Journal | Studies in surface science and catalysis |
| Volume | 158 |
| Pagination | 655-662 |
| Date Published | OCT |
| Type of Article | Article, Proceedings Paper |
| ISBN Number | 0-444-52082-1 |
| ISSN | 0167-2991 |
| Abstract | A Born Oppenheimer molecular dynamic (BOMD) approach was chosen to study the interaction of water molecules with Cu-FAU models. We have compared the reactivity of Cu-I and Cu-II with the zeolite and compared the results to those calculated for Na. This Study shows a decrease of the coordination with time for Cu-I whereas there is not a significant change for Cu-II. BOMD shows also that, in the presence of water, Na+ may lead to easier cation exchange than for transition metal cations. |
| DOI | 10.1016/S0167-2991(05)80397-0 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 0.51 |
Divison category:
Physical and Materials Chemistry