UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (0001̄) surfaces

Higham, MD; Mora-Fonz, D; Sokol, AA; Woodley, SM; Catlow, CRA; (2020) Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (0001̄) surfaces. Journal of Materials Chemistry A 10.1039/d0ta08351h. (In press). Green open access

[thumbnail of d0ta08351h.pdf]
Preview
Text
d0ta08351h.pdf - Published Version

Download (3MB) | Preview

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.

Type: Article
Title: Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (0001̄) surfaces
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/d0ta08351h
Publisher version: http://dx.doi.org/10.1039/d0ta08351h
Language: English
Additional information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/10114017
Downloads since deposit
43Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item