A computational study of the structure of anion vacancy defects in the bulk and on the surfaces of ceria

Soon Wen Hoh; Glenn Jones; David J. Willock

doi:10.1016/j.cattod.2024.114946

A computational study of the structure of anion vacancy defects in the bulk and on the surfaces of ceria

Soon Wen Hoh^*, Glenn Jones, David J. Willock^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Special issue › peer-review

Abstract

Ceria is an important technological material that finds wide application as an oxygen storage component in heterogeneous oxidation catalysis. In these applications the removal of lattice oxygen results in two reduced Ce3+ centres whose location relative to the vacancy site has a profound influence on the vacancy formation energy. Here we present DFT calculations on the bulk and surface oxygen defect formation highlighting the distribution of structures that are thermally accessible in such a situation. We also demonstrate that the Ce3+ locations influence the barrier to oxygen anion migration.

Original language	English
Article number	114946
Number of pages	11
Journal	Catalysis Today
Volume	442
Early online date	11 Jul 2024
DOIs	https://doi.org/10.1016/j.cattod.2024.114946
Publication status	Published - 1 Dec 2024
Event	Professor David Jackson Meeting: A meeting to celebrate heterogeneous catalysis research at the University of Glasgow and the career of Professor David Jackson 4th – 6th September 2023 - University of Glasgow, Glasgow, United Kingdom Duration: 4 Sept 2024 → 6 Sept 2024

Bibliographical note

Keywords

ceria
anion vacancies
DFT+U
configurations
distributions
Surfaces

Access to Document

10.1016/j.cattod.2024.114946Licence: CC BY

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Cite this

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title = "A computational study of the structure of anion vacancy defects in the bulk and on the surfaces of ceria",

abstract = "Ceria is an important technological material that finds wide application as an oxygen storage component in heterogeneous oxidation catalysis. In these applications the removal of lattice oxygen results in two reduced Ce3+ centres whose location relative to the vacancy site has a profound influence on the vacancy formation energy. Here we present DFT calculations on the bulk and surface oxygen defect formation highlighting the distribution of structures that are thermally accessible in such a situation. We also demonstrate that the Ce3+ locations influence the barrier to oxygen anion migration.",

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T1 - A computational study of the structure of anion vacancy defects in the bulk and on the surfaces of ceria

AU - Hoh, Soon Wen

AU - Jones, Glenn

AU - Willock, David J.

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Y1 - 2024/12/1

N2 - Ceria is an important technological material that finds wide application as an oxygen storage component in heterogeneous oxidation catalysis. In these applications the removal of lattice oxygen results in two reduced Ce3+ centres whose location relative to the vacancy site has a profound influence on the vacancy formation energy. Here we present DFT calculations on the bulk and surface oxygen defect formation highlighting the distribution of structures that are thermally accessible in such a situation. We also demonstrate that the Ce3+ locations influence the barrier to oxygen anion migration.

AB - Ceria is an important technological material that finds wide application as an oxygen storage component in heterogeneous oxidation catalysis. In these applications the removal of lattice oxygen results in two reduced Ce3+ centres whose location relative to the vacancy site has a profound influence on the vacancy formation energy. Here we present DFT calculations on the bulk and surface oxygen defect formation highlighting the distribution of structures that are thermally accessible in such a situation. We also demonstrate that the Ce3+ locations influence the barrier to oxygen anion migration.

KW - ceria

KW - anion vacancies

KW - DFT+U

KW - configurations

KW - distributions

KW - Surfaces

U2 - 10.1016/j.cattod.2024.114946

DO - 10.1016/j.cattod.2024.114946

M3 - Special issue

SN - 0920-5861

VL - 442

JO - Catalysis Today

JF - Catalysis Today

M1 - 114946

T2 - Professor David Jackson Meeting

Y2 - 4 September 2024 through 6 September 2024

ER -