Computational study of titania-ceria hybrid clusters for electrochemical applications
- 142 Downloads
First principles calculations were carried out to investigate the electronic and optical properties with spotlight on excitation spectra and circular dichroism (CD) spectra of Ce2O4, Ti2O4 and the hybrid cluster CeTiO4. The calculated UV/Vis spectrum and CD spectrum for Ce2O4 and Ti2O4 clusters found in respective IR and UV regions is shifted to visible region in case of the hybrid cluster. The major singlet-singlet-allowed transitions for the structures are discussed in detail. The hybrid cluster is optically active in the visible region and simultaneously contains titania’s appealing catalytic properties as well as ceria’s attractive properties for solid state electrolytes. The results point to possibility of adjustable band edges for potential applications in water splitting, coupling semiconductors applicable in dye-sensitized solar cells and other electrochemical devices.
KeywordsDensity functional theory Molecular clusters Excitation Circular dichorism Modeling and simulation
Compliance with ethical standards
Conflict of interest
The authors declare that they have no conflict of interest.
- Berova N, Nakanishi K, Woody RW (2000) Circular dichroism: principles and applications, 2nd edn. John Wiley & Sons, HobokenGoogle Scholar
- Ippolito D, L, Hansen KK (2017) Effect of CeO2 addition on hybrid direct carbon fuel cell performance. J Electrochem Soc 164:332–338. doi: 10.1149/2.0981704jes
- Jackson SD, Hargreaves JSJ (2009) Metal oxide catalysis. Weinheim: Wiley-VCHGoogle Scholar
- Johnston RL (2002) Atomic and molecular clusters. Taylor & Francis, London, 2002. doi: 10.1201/9781420055771
- Park, HG., Kim, J.I., Kang, M. et al. (2014) The effect of metal-doped TiO2 nanoparticles on zebrafish embryogenesis. Mol Cell Toxicol. (2014) 10:293. DOI: 10.1007/s13273-014-0033-8
- Rana TH et al (2013) Ab-initio study of free standing TiO2 clusters: stability and magnetism. J Appl Phys 113. doi: 10.1063/1.4799616