Skip to main content

Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximising Their Activity

Molinari, Marco, Symington, Adam R., Sayle, Dean C., Sakthivei, Tamil Selvan, Seal, Sudipta, Parker, Stephen C. (2019) Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximising Their Activity. ACS Applied Bio Materials, 2 (3). pp. 1098-1106. ISSN 2576-6422. (doi:10.1021/acsabm.8b00709) (KAR id:72163)

PDF Publisher pdf
Language: English
Download this file
[thumbnail of dean-manuscript_DS1.pdf]
Request a format suitable for use with assistive technology e.g. a screenreader
Microsoft Word Author's Accepted Manuscript
Language: English

Restricted to Repository staff only
Contact us about this Publication
[thumbnail of dean-manuscript_DS1.docx]
Official URL:


Nanoceria, typically used for ‘clean air’ catalytic converter technologies, is the same material that could also be used as a nanomedicine. Specifically, nanoceria, which can capture, store and release oxygen, for oxidative/reductive reactions, can also be used to control oxygen content in cellular environments; as a ‘nanozyme’, nanoceria mimics enzymes by acting as an antioxidant agent. The computational design procedures for predicting active materials for catalytic converters can therefore be used to design active ceria nanozymes. Crucially, the ceria nanomedicine is not a molecule; rather it is a crystal and exploits its unique crystal properties.

Here, we use ab initio and classical computer modelling, together with experiment, to design structures for nanoceria that maximises its nanozymetic activity. We predict that the nanomaterial should have (truncated) polyhedral or cuboidal morphologies to expose (active) CeO2 {100} surfaces. It should also contain oxygen vacancies and surface –OH species. We also show that the surface structures strongly affects the biological activity of nanoceria. Analogous to catalyst poisoning, phosphorus 'poisoning' - the interaction of nanoceria with phosphate, a common bodily electrolyte – emanates from phosphate ions binding strongly to CeO2{100} surfaces, inhibiting oxygen capture and release and hence its ability to act as an nanozyme. Conversely, phosphate interaction with {111} surfaces is weak and therefore these surfaces protect the nanozyme against poisoning.

The atom-level understanding presented here also illuminates catalytic processes and poisoning in ‘clean-air’ or fuel-cell technologies because the mechanism underpinning and exploited in each technology – oxygen capture, storage and release – is identical.

Item Type: Article
DOI/Identification number: 10.1021/acsabm.8b00709
Uncontrolled keywords: Cerium oxide nanoparticles, antioxidant, oxidative stress, phosphate, density functional theory, molecular dynamics, enzyme mimetic activity, prescription for therapeutic activity.
Subjects: Q Science > QD Chemistry > QD478 Solid State Chemistry
R Medicine > RM Therapeutics. Pharmacology
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Dean Sayle
Date Deposited: 05 Feb 2019 11:26 UTC
Last Modified: 28 Jul 2022 22:09 UTC
Resource URI: (The current URI for this page, for reference purposes)

University of Kent Author Information

  • Depositors only (login required):

Total unique views for this document in KAR since July 2020. For more details click on the image.