Molybdenum-doped TiO2 nanoparticles for enhanced photocatalytic activity: a combined experimental and theoretical study

Q3 Physics and Astronomy

Results in Optics Pub Date : 2025-06-09 DOI:10.1016/j.rio.2025.100850

Hamid Khan , Matiullah Khan , Yaseen Iqbal , Yi Zeng

{"title":"Molybdenum-doped TiO2 nanoparticles for enhanced photocatalytic activity: a combined experimental and theoretical study","authors":"Hamid Khan , Matiullah Khan , Yaseen Iqbal , Yi Zeng","doi":"10.1016/j.rio.2025.100850","DOIUrl":null,"url":null,"abstract":"<div><div>The theoretical calculations and hydrothermal techniques were adapted to explore the redshift of the TiO<sub>2</sub> light absorption edge through Mo-doping. The band gap and reflectance curves were determined using the Kubelka-Munk transformation and the UV–Vis absorption spectra. DFT calculations revealed that doping of Mo narrowed the TiO<sub>2</sub> band gap by creating impurity states (Mo 4d) below the conduction band. This is due to the closeness of orbital energies of Mo 4d and Ti 3d. Pinning of the Fermi level inside the conduction band verified doping of Mo in TiO<sub>2</sub> (n-type) and boosted its absorbance within the visible light range. TiO<sub>2</sub> nanoparticles, with and without Mo, were prepared by a hydrothermal route. Diffuse reflectance spectroscopy (DRS) data showed a systematic band gap decrease from the UV to the visible region (3.48 eV to 2.79 eV) by appropriate doping of Mo in TiO<sub>2</sub>. The experimental observations are verified by the theoretical predictions.</div></div>","PeriodicalId":21151,"journal":{"name":"Results in Optics","volume":"21 ","pages":"Article 100850"},"PeriodicalIF":0.0000,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Results in Optics","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2666950125000781","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Physics and Astronomy","Score":null,"Total":0}

引用次数: 0

Abstract

The theoretical calculations and hydrothermal techniques were adapted to explore the redshift of the TiO₂ light absorption edge through Mo-doping. The band gap and reflectance curves were determined using the Kubelka-Munk transformation and the UV–Vis absorption spectra. DFT calculations revealed that doping of Mo narrowed the TiO₂ band gap by creating impurity states (Mo 4d) below the conduction band. This is due to the closeness of orbital energies of Mo 4d and Ti 3d. Pinning of the Fermi level inside the conduction band verified doping of Mo in TiO₂ (n-type) and boosted its absorbance within the visible light range. TiO₂ nanoparticles, with and without Mo, were prepared by a hydrothermal route. Diffuse reflectance spectroscopy (DRS) data showed a systematic band gap decrease from the UV to the visible region (3.48 eV to 2.79 eV) by appropriate doping of Mo in TiO₂. The experimental observations are verified by the theoretical predictions.

查看原文本刊更多论文

钼掺杂TiO2纳米颗粒增强光催化活性的实验与理论结合研究

采用理论计算和水热技术研究了mo掺杂对TiO2光吸收边红移的影响。利用Kubelka-Munk变换和紫外-可见吸收光谱测定了带隙和反射率曲线。DFT计算表明，Mo的掺杂通过在导电带下方形成杂质态（Mo 4d）来缩小TiO2带隙。这是由于Mo的轨道能量与Ti的轨道能量相近。在导带内钉住费米能级证实了Mo在TiO2 （n型）中掺杂，并提高了其在可见光范围内的吸光度。采用水热法制备了含Mo和不含Mo的TiO2纳米颗粒。漫反射光谱（DRS）数据表明，适当掺杂Mo后，TiO2的带隙从紫外区到可见光区（3.48 eV至2.79 eV）有系统的减小。理论预测验证了实验观测结果。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊