Support Effects Examined by a Comparative Theoretical Study of Au, Cu and CuAu Nanoclusters on Rutile and Anatase Surfaces

Marwa Dhifallah; Mathilde Iachella; Adnene Dhouib; Francesco Di Renzo; David Loffreda; Hazar Guesmi

doi:10.1021/acs.jpcc.8b11812

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Support Effects Examined by a Comparative Theoretical Study of Au, Cu and CuAu Nanoclusters on Rutile and Anatase Surfaces

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Support Effects Examined by a Comparative Theoretical Study of Au, Cu and CuAu Nanoclusters on Rutile and Anatase Surfaces

Marwa Dhifallah, Mathilde Iachella, Adnene Dhouib, Francesco Di Renzo, David Loffreda et Hazar Guesmi

Journal of Physical Chemistry C, Vol.123(8), pp.4892-4902

02/2019

DOI: https://doi.org/10.1021/acs.jpcc.8b11812

Résumé

The role of the support anatase TiO2(100) and rutile TiO2(110) on the energetics, the shape and the charge transfer of deposited CuAu nanoclusters ( 1 nm) has been examined by using density functional theory calculations including Hubbard correction (DFT+U). Regular

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Titre: Support Effects Examined by a Comparative Theoretical Study of Au, Cu and CuAu Nanoclusters on Rutile and Anatase Surfaces
Créateurs - sans rôle: Marwa Dhifallah - Université de Montpellier, Institut Charles Gerhardt Montpellier - ICGM
Mathilde Iachella - Université Claude Bernard Lyon 1
Adnene Dhouib - Imam Abdulrahman Bin Faisal University
Francesco Di Renzo - Université de Montpellier, Institut Charles Gerhardt Montpellier - ICGM
David Loffreda - Laboratoire de Chimie
Hazar Guesmi - Université de Montpellier, Institut Charles Gerhardt Montpellier - ICGM
Détails de publication: Journal of Physical Chemistry C, Vol.123(8), pp.4892-4902
Identifiants: 99153388209311
Unité académique: Institut Charles Gerhardt Montpellier - ICGM
Langue: English
Type de ressource: Journal article
Champs locaux: hal-02019069