Protecting Ceria Nanocatalysts - The Role of Sacrificial Barriers

Morgan, Lucy M. Morgan and Molinari, Marco and Corrias, A. and Sayle, Dean C. (2018) Protecting Ceria Nanocatalysts - The Role of Sacrificial Barriers. ACS Applied Materials & Interfaces, . ISSN 1944-8244. (doi: (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided)

PDF - Publisher pdf

Creative Commons Licence
This work is licensed under a Creative Commons Attribution 4.0 International License.
Download (573kB) Preview
PDF - Author's Accepted Manuscript
Restricted to Repository staff only
Contact us about this Publication Download (851kB)
Official URL


Forces acting on a functional nanomaterial during operation can cause plastic de- formation and extinguish desirable catalytic activities. Here, we show that sacrificial materials, introduced into the catalytic composite device, can absorb some of the im- posed stress, and protect the structural integrity and hence activity of the functional component. Specifcally, we use molecular dynamics (MD) to simulate uniaxial stress on a ceria (CeO2) nanocube, an important functional material with respect to oxida- tive catalysis, such as the conversion of CO to CO2. We predict that the nanocube, protected by a `soft' BaO or `hard' MgO sacrifcial barrier, is able to withstand 40.1 GPa or 26.5 GPa respectively before plastic deformation destroys the structure irre- versibly; the sacrificial materials, BaO and MgO, capture 71% and 54% of the stress respectively. In comparison, the unprotected nanoceria catalyst deforms plastically at only 2.5 GPa. Furthermore, modelling reveals the deformation mechanisms and the importance of microstructural features, insights that are difficult to measure experi- mentally.

Item Type: Article
Uncontrolled keywords: Molecular Dynamics, Catalytic Reactivity, Mechanical Properties, Ceria Nanocubes, Stress-Strain Curves, Nanomaterials
Subjects: Q Science > QD Chemistry > QD478 Solid State Chemistry
Q Science > QC Physics > QC176.8.N35 Nanoscience, nanotechnology
Divisions: Faculties > Sciences > School of Physical Sciences
Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Dean Sayle
Date Deposited: 06 Sep 2018 12:41 UTC
Last Modified: 27 Nov 2018 12:18 UTC
Resource URI: (The current URI for this page, for reference purposes)
Sayle, Dean C.:
  • Depositors only (login required):


Downloads per month over past year