Insights into enhanced visible-light photocatalytic activity of CeO2 doped with nonmetal impurity from the first principles |
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| Affiliation: | 1. School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221111, China;2. Jiangsu Key Laboratory of Environmental Material and Environmental Engineering, School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225002, China;1. Energy Materials & Surface Science Laboratory, Solar Energy Research Center, School of Chemical Engineering, Chonbuk National University, Jeonju 561-756, Republic of Korea;2. New & Renewable Energy Material Development Center (NewREC), Chonbuk National University, Jeonbuk, Republic of Korea;1. School of Environment Science and Spatial Informatics, CUMT, Xuzhou, Jiangsu 221116, PR China;2. State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, PR China;3. School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, 637459 Singapore;1. Centre for Nano Science and Nano Technology SOA University, Bhubaneswar, 751 030, Odisha, India;2. Advanced Materials Technology Department, CSIR-Institute of Minerals and Materials Technology, Bhubaneswar, 751 013, Odisha, India;3. Academy of Scientific and Innovative Research (AcSIR), Council of Scientific and Industrial Research, Anusandhan Bhawan, 2 Rafi Marg, New Delhi, 110 001, India |
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| Abstract: | The doped cerium dioxide (CeO2) nanomaterials have attracted intensive attention due to its enhanced photocatalytic activity in the visible light region, but still lacking is the theoretical understanding on the mechanism of this behavior. Herein, the origin of enhanced photocatalytic performance of doped CeO2 is systematically explored by using the first-principles calculation. The systematic study includes the effects of nonmetal C+N codoping on the electronic structure and optical proprties of CeO2 in comparison to the effect of individual dopants. The monodoping (B, C) introduces impurity states in the middle of gap. For the N–CeO2, the impurity levels are near the top of valence band at lower N concentration, while those are separated by more than 1.0 eV in the gap at higher N concentration. Interestingly, C+N codoping shifts up the Fermi level to the bottom of conduction band, and introduces impurity level close to the Fermi level. Moreover, the feasibility of the introduction of N into the CeO2 crystal structure is found to be enhanced in the presence of C. The reduced band gap and strong absorption induced by impurity levels are responsible for the enhanced photocatalytic activity of doped CeO2 in the visible region. These findings can rationalize the available experimental results and pave the way for developing CeO2-based photocatalysts. |
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| Keywords: | Electronic structure Visible-light photocatalysis First-principles |
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