Molecular dynamics simulations of H2O with sites of Cu I-FAU and CuII-FAU

D. Berthomieu, S. Krishnamurty, T. Heine, A. Goursot

Research output: Contribution to journalArticle

3 Citations (Scopus)

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 CuI and CuII with the zeolite and compared the results to those calculated for Na. This study shows a decrease of the coordination with time for CuI whereas there is not a significant change for CuII. BOMD shows also that, in the presence of water, Na+ may lead to easier cation exchange than for transition metal cations.

Original languageEnglish
Pages (from-to)655-662
Number of pages8
JournalStudies in Surface Science and Catalysis
Volume158 A
Publication statusPublished - 2005 Jan 1

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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