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Physical Chemistry Research، جلد ۹، شماره ۴، صفحات ۵۵۳-۵۶۴
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عنوان انگلیسی Photocatalytic and Optical Performances of CeO2 by Substitution of Titanium
چکیده انگلیسی مقاله In this contribution, density functional theory-based calculations have been carried out to assess the electronic, photocatalytic and optical properties of Ce1-xTixO2 system. Ti incorporation leads to a decrease of Ce 4f states and enhancement of Ti 3d states in the bottom of conduction band. Furthermore, it was found that doping ceria with Ti-like transition metals could evidently shift the absorption of pure CeO2 towards higher wavelength range. These findings can provide some new insights for designing CeO2-based photocatalysts with high photocatalytic performance. To the best of our knowledge, this investigation calculates Mullikan’s charge transfer of Ce1-xTixO2 system for the first time. Charge transfer reveals an ionic bond between Ce or Ti and O, and covalent bonds between Ce and Ti atoms in the studies systems.
کلیدواژه‌های انگلیسی مقاله Rare earth oxides (REOs),Cerium oxide (CeO2),Computational Modeling,Density functional theory (DFT),Density of states (DOSs),Ti-doping
نویسندگان مقاله Hussein A. Miran |
Department of Physics, College of Education for Pure Science/Ibn-Al-Haitham, University of Baghdad, Baghdad, Iraq

Zainab N. Jaf |
Department of Physics, College of Education for Pure Science/Ibn-Al-Haitham, University of Baghdad, Baghdad, Iraq

Imad H. Khaleel |
Department of Physics, College of Education for Pure Science/Ibn-Al-Haitham, University of Baghdad, Baghdad, Iraq

Abdulkareem A. Alkhafaji |
Department of Physics, College of Education for Pure Science/Ibn-Al-Haitham, University of Baghdad, Baghdad, Iraq

نشانی اینترنتی https://www.physchemres.org/article_131555_59b24afc0f596dd8be46355707b83609.pdf
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