Mono-doped (X = S2−, Se2−, and Te2−) and co-doped (Zr4+-X) TiO2 monolayer nanosheet for water splitting: DFT modeling

IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of the Iranian Chemical Society Pub Date : 2024-09-06 DOI:10.1007/s13738-024-03096-6
Nasim Orangi, Hossein Farrokhpour
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Abstract

The water splitting activity of (111) TiO2 monolayer nanosheet and its mono and co-doped forms has been investigated by the periodic density functional theory (DFT) calculations. Upon Zr4+ mono-doping and even increasing the concentration of Zr4+ dopant, the band gap of the (111) TiO2 monolayer becomes wider than that of the corresponding pure monolayer (3.9 eV), which reduces the photocatalytic efficiency. Fortunately, (S2−, Se2−, and Te2−) mono-doping and their increased concentration can effectively decrease the band gap by introducing midgap states above the valence band edge for the relevant monolayers. Moreover, the (Zr4+-S2−), (Zr4+-Se2−), and (Zr4+-Te2−) co-doping leads to a narrowed band gap and enhances the visible-light photoactivity of the (111) TiO2 monolayer. Among considered monolayers, the Te2−-doped and (Zr4+-Te2−) co-doped (111) TiO2 monolayers are the most desirable photocatalysts for hydrogen generation in this work.

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用于水分离的单掺杂(X = S2-、Se2- 和 Te2-)和共掺杂(Zr4+-X)TiO2 单层纳米片:DFT 建模
通过周期性密度泛函理论(DFT)计算研究了(111) TiO2单层纳米片及其单掺杂和共掺杂形式的分水活性。当 Zr4+ 单掺杂甚至增加 Zr4+ 掺杂浓度时,(111) TiO2 单层的带隙比相应的纯单层(3.9 eV)更宽,从而降低了光催化效率。幸运的是,(S2-、Se2- 和 Te2-)单掺杂及其浓度的增加可以通过为相关单层引入价带边缘以上的中隙态而有效降低带隙。此外,(Zr4+-S2-)、(Zr4+-Se2-)和(Zr4+-Te2-)共掺杂会导致带隙变窄,并增强 (111) TiO2 单层的可见光光活性。在所考虑的单层中,掺杂Te2和(Zr4+-Te2-)共掺杂的(111)TiO2单层是本研究中最理想的制氢光催化剂。
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来源期刊
CiteScore
4.40
自引率
8.30%
发文量
230
审稿时长
5.6 months
期刊介绍: JICS is an international journal covering general fields of chemistry. JICS welcomes high quality original papers in English dealing with experimental, theoretical and applied research related to all branches of chemistry. These include the fields of analytical, inorganic, organic and physical chemistry as well as the chemical biology area. Review articles discussing specific areas of chemistry of current chemical or biological importance are also published. JICS ensures visibility of your research results to a worldwide audience in science. You are kindly invited to submit your manuscript to the Editor-in-Chief or Regional Editor. All contributions in the form of original papers or short communications will be peer reviewed and published free of charge after acceptance.
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