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Support Effects Examined by a Comparative Theoretical Study of Au, Cu, and CuAu Nanoclusters on Rutile and Anatase Surfaces by Marwa Dhifallah; Mathilde Iachella; Adnène Dhouib; Francesco Di Renzo; David Loffreda; Hazar Guesmi is a Materials Science article available to read on EtoBox.

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The role of the support anatase TiO 2 (100) and rutile TiO 2 (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 truncated octahedron clusters (rto), Cu (1-x) Au (x) (x being in the range 0.15-0.36), representing different alloy types (Core@Shell, Regular Alloy, Skin-Heart) have been considered. From a thermodynamic standpoint, the core-shell deposited nanoclusters present the strongest adsorption strength on both rutile and anatase supports, although they are the least stable homotops in the vacuum. Interestingly, for skin-heart and regular alloy CuAu clusters, the stability on these supports decreases with the Au content. CuAu nanoclusters present larger adsorption energies on rutile than on anatase support. This result has been explained by a Bader analysis of charge transfers and an energy decomposition analysis (EDA) model which shows a larger binding energy between the metal and the rutile support than that on anatase, in part compensated by the stronger deformation of the structure of rutile. At the size of 38 atoms, t

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Author

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

Publisher

American Chemical Society; American Chemical Society (ACS) (ISSN 1932-7447)

Published

2019

Language

EN

Field

Materials Science (Physical Sciences)