化工新型材料

化工新型材料 ›› 2020, Vol. 48 ›› Issue (11) : 142-146. DOI: 10.19817/j.cnki.issn 1006-3536.2020.11.032

科学研究

Au-X(X=F,Cl,Br,I)共掺杂锐钛矿TiO₂的可见光吸收研究

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Study on visible light absorption of Au-X (X=F,Cl,Br,I) co-doped anatase TiO₂

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摘要

锐钛矿TiO₂能够用于光解水制氢,但是由于带隙较宽在一定程度上制约了可见光的吸收。采用第一性原理研究了Au-X(X=F、Cl、Br、I)共掺杂对锐钛矿TiO₂电子结构、光学性质和带边位置的影响。结果表明:Au-X(X=F、Cl、Br、I)共掺杂锐钛矿TiO₂的结合能是负值,因此结构稳定;共掺杂能够明显减小TiO₂的带隙宽度,且在禁带中引入了杂化能级,有利于可见光吸收和阻止光生载流子复合;Au-F、Au-Cl和Au-Br共掺杂体系满足光催化水解制氢的条件。

Abstract

In the hydrogen production procedure,anatase TiO₂ has been used for splitting water to produce hydrogen.However,the reaction can not be driven by the visible light because of its wide energy band gap.First principle was used to study the electronic structures,optical properties,and band energy positions of Au-X (X=F,Cl,Br,I) co-doped anatase TiO₂.The results revealed that the structures of Au-X (X=F,Cl,Br,I) co-doped anatase TiO₂ were stable because of the negative binding energies.Co-doping can significantly reduce the band gap of TiO₂,and introduced a hybrid energy level into the forbidden band,which was beneficial to visible light absorption and prevention of photo-generated carrier recombination.Au-F,Au-Cl and Au-Br co-doped systems satisfied the conditions of photocatalytic hydrolysis to produce hydrogen.

关键词

锐钛矿二氧化钛 / 第一性原理 / 电子结构 / 光学性质

Key words

anatase-TiO₂ / first principle / electronic structure / optical property

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Au-X(X=F,Cl,Br,I)共掺杂锐钛矿TiO₂的可见光吸收研究[J]. 化工新型材料, 2020, 48(11): 142-146 DOI:10.19817/j.cnki.issn 1006-3536.2020.11.032

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