Jump to main content
Jump to site search

Issue 43, 2020
Previous Article Next Article

Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (000[1 with combining macron]) surfaces

Author affiliations

Abstract

Unbiased Monte Carlo procedures are applied to investigate the structure of Cu clusters of various sizes deposited over reconstructed polar ZnO surfaces. Four distinct reconstructed polar ZnO surfaces (two Zn terminated (0001) reconstructions and two O terminated (000[1 with combining macron]) reconstructions) were investigated, having previously been determined to be the most stable under typical conditions, as revealed by the grand canonical ensemble studies. Random sampling was performed considering ∼400 000 random initial structural configurations of Cu atoms over the ZnO surfaces, with each structure being optimised using interatomic potential techniques, and the most stable resultant structures being refined using a plane-wave DFT approach. The investigation reveals the key role of surface adatoms and vacancies arising from the reconstruction of the polar ZnO surface in determining the morphology of deposited Cu clusters. Strong Cu–Zn interactions play an essential role in Cu cluster growth, with reconstructed polar ZnO surfaces featuring sites with undercoordinated Zn surface atoms promoting highly localised three dimensional Cu cluster morphologies, whist reconstructions featuring undercoordinated O atoms tend to result in more planar Cu clusters, in order to maximise the favourable Cu–Zn interaction. This is the first study that evaluates the thermodynamically most stable Cu/ZnO structures using realistic reconstructed ZnO polar surfaces, and thus provides valuable insights into the factors affecting Cu cluster growth over ZnO surfaces, as well as model catalyst surfaces that can be utilised in future computational studies to explore catalytic activity for key processes such as CO2 and CO hydrogenation to methanol.

Graphical abstract: Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (000 [[1 with combining macron]] ) surfaces

Back to tab navigation

Supplementary files

Article information


Submitted
25 Aug 2020
Accepted
13 Oct 2020
First published
13 Oct 2020

This article is Open Access

J. Mater. Chem. A, 2020,8, 22840-22857
Article type
Paper

Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (000[1 with combining macron]) surfaces

M. D. Higham, D. Mora-Fonz, A. A. Sokol, S. M. Woodley and C. R. A. Catlow, J. Mater. Chem. A, 2020, 8, 22840
DOI: 10.1039/D0TA08351H

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements