Topology of active site geometries in HCP and FCC nanoparticles and surfaces

Article


Zeinalipour-Yazdi, C. 2022. Topology of active site geometries in HCP and FCC nanoparticles and surfaces. Chemical Physics. 559 (Art. 111532). https://doi.org/10.1016/j.chemphys.2022.111532
AuthorsZeinalipour-Yazdi, C.
Abstract

In this study the various local site topologies on metal NP and metal surfaces of HCP and FCC metals have been identified. The analysis with physical ball-and-stick molecular models demonstrates that the local site geometry can be fully described by triangular or square atom motifs that are either bridge or atop bound with additional labels that indicate whether the local site is on top of a tetrahedral or octahedral hole. Additionally, an angle between the structural motif surfaces is needed that shows the relative orientation between them. With this theoretical approach we find that there are 5 different b5-sites[1], [2], [3].

JournalChemical Physics
Journal citation559 (Art. 111532)
ISSN0301-0104
Year2022
PublisherElsevier
Accepted author manuscript
License
File Access Level
Anyone
Digital Object Identifier (DOI)https://doi.org/10.1016/j.chemphys.2022.111532
Publication dates
Online31 Mar 2022
Publication process dates
Accepted28 Mar 2022
Deposited12 Apr 2022
Copyright holder© 2022 Elsevier
Permalink -

https://repository.uel.ac.uk/item/8q7yq

Restricted files

Accepted author manuscript

  • 26
    total views
  • 0
    total downloads
  • 5
    views this month
  • 0
    downloads this month

Export as

Related outputs

A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory
Zeinalipour-Yazdi, C., Hargreaves, J. S. J., Laassiri, S. and Catlow, C. R. A. 2021. A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory. Royal Society Open Science. 8 (Art. 210952). https://doi.org/10.1098/rsos.210952
Mechanistic aspects of ammonia synthesis on Ta₃N₅ surfaces in the presence of intrinsic nitrogen vacancies
Zeinalipour-Yazdi, C. 2021. Mechanistic aspects of ammonia synthesis on Ta₃N₅ surfaces in the presence of intrinsic nitrogen vacancies. Physical Chemistry Chemical Physics. 23 (11), pp. 6959-6963. https://doi.org/10.1039/D1CP00275A
An experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures
Zeinalipour-Yazdi, C. and Loizidou, E. Z. 2021. An experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures. Chemical Physics. 550 (Art. 111295). https://doi.org/10.1016/j.chemphys.2021.111295