钛取代CeO2的光催化和光学性能

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

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引用次数: 4

摘要

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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Photocatalytic and Optical Performances of CeO2 by Substitution of Titanium

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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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

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