A DFT study on the stability and vibrational fingerprint of phosphate species on the surfaces of Ceria

  • Khoa Ta (Speaker)
  • Samuel Moxon (Contributor to Paper or Presentation)
  • Phillips, R. (Contributor to Paper or Presentation)
  • Cooke, D. (Contributor to Paper or Presentation)
  • Molinari, M. (Contributor to Paper or Presentation)

Activity: Talk or presentation typesOral presentation


Ceria nanoparticles (CeNPs) are nanozymes with enzyme mimicking properties (superoxide dismutase, catalase, phosphatase, etc.). When used in vivo, however, the activities of CeNPs are hampered by the adsorption of bodily electrolytes onto their surface. As phosphate ions are present as electrolytes in the cellular environment, we have studied the adsorption of phosphate ions on CeNPs. The interaction strength between different phosphate ion adsorption configurations is determined using density functional theory (DFT). We found that the order of stability for phosphate adsorption on ceria surfaces follows the order {100} > {110} > {111}. An adsorbed 5-fold coordinated phosphate species is also observed and calculated to be a stable intermediate, implying that this species is responsible for the early stages of ceria surface scavenging, a known experimental process that results in the transformation of ceria into cerium phosphate. The IR and Raman spectra are generated using Phonopy-Spectroscopy code and so vibrational modes characteristic of phosphate species adsorbed onto {111}, {110}, {100} surfaces are reported. This vibrational fingerprint provides an insight on the interactions between phosphate species and nanoceria facets as well as the unique avenue to define phosphate adsorption on ceria surfaces.
Period6 Sep 2022
Event titleCCP5 Annual General Meeting 2022, 42nd edition
Event typeConference
Conference number42
LocationHuddersfield, United KingdomShow on map
Degree of RecognitionInternational