Straining Ceria Surfaces: a Density Functional Theory Study

  • Sidra Munir (Speaker)
  • Khoa Ta (Contributor to Paper or Presentation)
  • Thomas Smith (Contributor to Paper or Presentation)
  • Molinari, M. (Contributor to Paper or Presentation)

Activity: Talk or presentation typesPoster presentation

Description

Nanoparticles of cerium oxide (CNPs) exhibit significant catalytic properties owing to its surface redox capacity induced by the coexistence of Ce3+ and Ce4+. CNPs may be grown as core@shell structures in conjunction with other materials for biomedical applications. Strain will arise at the interface between the core and the shell materials. Such strain will have an effect on the redox activity of ceria and as such control has to be gained. The aim of our preliminary study is to strain stoichiometric and reduced CeO2 {111}, {110}and {100} surfaces and define its reducibility as a function of strain. The {111} surface appears to remain the most stable under tensile and compressing strain. Additionally, we investigate the surface speciation of strained ceria surfaces as a function of water coverage. Finally, we have calculated the temperature of desorption of water as a function of water partial pressure and applied strain.
Period7 Sep 2022
Event titleCCP5 Annual General Meeting 2022, 42th edition
Event typeConference
Conference number42
LocationHuddersfield, United Kingdom
Degree of RecognitionInternational