Abstract

MIRAN, Hussein A.  and  JAF, Zainab N.. Electronic and optical properties of nickel-doped ceria: A computational modelling study. Pap. Phys. [online]. 2022, vol.14, pp.15-23.  Epub Jan 20, 2022. ISSN 1852-4249.  http://dx.doi.org/10.4279/pip.140002.

Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the effect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally, Mulliken’s charge transfer of the Ce 1−x Ni x O2 system exhibits an ionic bond between Ce or Ni and O, and covalent bonds between Ce and Ni atoms. The analysis of absorption spectra demonstrates that Ni-doped CeO2 is a material with potential use in photocatalytic, photovoltaic, and solar panels.

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