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

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

doi:10.1016/s0167-2991(05)80397-0

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

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

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 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.

Original language	English
Pages (from-to)	655-662
Number of pages	8
Journal	Studies in Surface Science and Catalysis
Volume	158 A
DOIs	https://doi.org/10.1016/s0167-2991(05)80397-0
Publication status	Published - 2005

All Science Journal Classification (ASJC) codes

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

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10.1016/s0167-2991(05)80397-0

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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.",

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AU - Berthomieu, D.

AU - Krishnamurty, S.

AU - Heine, T.

AU - Goursot, A.

PY - 2005

Y1 - 2005

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AB - 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.

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ER -

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

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