Photocatalytic and Optical Performances of CeO2 by Substitution of Titanium

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2021-12-01 DOI:10.22036/PCR.2021.270358.1878

H. Miran, Zainab N. Jaf, Imad H. Khaleel, Abdulkareem A. Alkhafaji

引用次数: 4

Abstract

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.

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钛取代CeO2的光催化和光学性能

在这篇贡献中，基于密度泛函理论的计算进行了评估Ce1-xTixO2体系的电子、光催化和光学性质。掺入Ti后，导带底部的Ce 4f态减少，Ti 3d态增强。此外，还发现用类钛过渡金属掺杂二氧化铈可以明显地使纯CeO2的吸收向更高的波长范围偏移。这些发现为设计具有高光催化性能的ceo2基光催化剂提供了新的思路。据我们所知，本研究首次计算了Ce1-xTixO2体系的Mullikan电荷转移。电荷转移揭示了Ce或Ti与O之间的离子键，以及Ce和Ti原子之间的共价键。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

期刊介绍： The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.