Protecting ceria nanocatalysts-The role of sacrificial barriers

Lucy M. Morgan, Marco Molinari, Anna Corrias, Dean C. Sayle

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


Forces acting on a functional nanomaterial during operation can cause plastic deformation and extinguish desirable catalytic activities. Here, we show that sacrificial materials, introduced into the catalytic composite device, can absorb some of the imposed stress and protect the structural integrity and hence the activity of the functional component. Specifically, we use molecular dynamics to simulate uniaxial stress on a ceria (CeO2) nanocube, an important functional material with respect to oxidative catalysis, such as the conversion of CO to CO2. We predict that the nanocube, protected by a "soft" BaO or "hard" MgO sacrificial barrier, is able to withstand 40.1 or 26.5 GPa, respectively, before plastic deformation destroys the structure irreversibly; 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, modeling reveals the deformation mechanisms and the importance of microstructural features, insights that are difficult to measure experimentally.

Original languageEnglish
Pages (from-to)32510-32515
Number of pages6
JournalACS Applied Materials and Interfaces
Issue number38
Early online date30 Aug 2018
Publication statusPublished - 26 Sep 2018


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