Oxidizing Gas NO2 Optical Gas Sensing Characteristics of Transition Metal Cu and Cr Doped TiO2 Surfaces

doi:10.19596/j.cnki.1001-246x.7777

Abstract

Abstract: With first-principles plane-wave ultrasoft pseudopotential method based on density functional(DFT) system, we analyze properties of optical gas sensor materials anatase TiO₂(101) surfaces with NO₂ adsorption. Cu and Cr atoms are easily doped on TiO₂(101) surface. Cu and Cr doped TiO₂(101) surfaces could absorbed NO₂ molecules steadily. After adsorption, material optical properties changed obviously. Cu doped TiO₂(101) surfaces have the highest adsorption energy and the shortest distance between surface and molecule. Analyzing charge density difference and charge population we found that charge transfer occurs between NO₂ molecule and material surface. Electron transfer number is as follows:Cu-doped surface > Cr-doped surface > Undoped surface. Comparing absorption and reflection spectra we found that Cu-doped surface optical properties changed obviously. Redox capacity between surfaces and molecules decided optical gas sensing propertiess. Cu and Cr has 4s valence electron structure which could reduce materials oxygen vacancies oxidative properties. For oxidizing gases, 4s electron could increase surfaces and molecules redox effect. Cu 4s electron is more active. It indicates that Cu doped TiO₂ is a good optical gas sensor material for oxidizing gases.

Key words: optical properties, anatase TiO₂, NO₂, density functional theory

CLC Number:

ZHOU Kang, FENG Qing, TIAN Yun, LI Ke, ZHOU Qingbin. Oxidizing Gas NO₂ Optical Gas Sensing Characteristics of Transition Metal Cu and Cr Doped TiO₂ Surfaces[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(6): 702-710.

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Oxidizing Gas NO₂ Optical Gas Sensing Characteristics of Transition Metal Cu and Cr Doped TiO₂ Surfaces

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