%0 Journal Article %J Studies in surface science and catalysis %D 2005 %T Molecular dynamics simulations of H2O with sites of Cu-I-FAU and Cu-II-FAU %A Berthomieu, D. %A Krishnamurty, S. %A Heine, Thomas %A Goursot, A. %E Cejka, J. %E Zilkova, N. %E Nachtigall, P. %X

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.

%B Studies in surface science and catalysis %S Studies in Surface Science and Catalysis %I Elsevier Science %C Prague, Czech Republic %V 158 %P 655-662 %8 OCT %@ 0-444-52082-1 %G eng %9 Article, Proceedings Paper %3

Foreign

%4 0.51 %R 10.1016/S0167-2991(05)80397-0