用于可见光光催化应用的高效镁铁氧体/石墨烯纳米异质结构:实验和第一原理 DFT 研究

IF 8.6 2区 工程技术 Q1 ENERGY & FUELS
Hossein Maleki-Ghaleh , Ehsan Moradpur-Tari , Mohammad Shakiba , Ehsan Ghasali , Ziba Dargahi , Danial Norouzi Arator , Yashar Behnamian , Ali Fallah , Ali Zarrabi , Ermia Aghaie , Pariya Yardani Sefidi , Mir Ghasem Hosseini , Ali Akbari-Fakhrabadi , Hamid Omidvar , M. Hossein Siadati
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引用次数: 0

摘要

本研究对用于光催化应用的镁铁氧体/石墨烯(MFO/Gr)纳米异质结构的电子结构进行了研究。采用光助还原工艺将中值尺寸为 85 nm 的 MFO 纳米颗粒与 Gr 片复合在一起。XRD 和 SAED 结果分别表明,在 MFO/Gr 纳米复合材料中,MFO 为脊晶结构,Gr 为六方结构。XPS 结果表明,MFO 和 Gr 原子的轨道相互影响,这意味着这是一种范德华异质结纳米复合材料。利用紫外-可见漫反射分光光度法(UV-Vis DRS)和光致发光(PL)光谱测定的光学特性表明,加入 Gr 后,MFO 的带隙从 2.05 eV 降至 1.84 eV。此外,光电催化和光催化染料降解试验表明,Gr 对 MFO 纳米粒子的光催化活性有很大影响:光电流增加了 28 倍,染料降解率增加了 8 倍。对 MFO/Gr 异质结的密度泛函理论(DFT)研究表明,导带中的 Gr 原子轨道(2p 轨道)与 MFO 原子轨道(Mg 3 s 和 Fe 3d 轨道)之间存在相当程度的杂化,这有利于光激发电子从 MFO 转移到 Gr。此外,MFO/Gr 界面上的电荷密度差导致了界面上的极化场,这对于阻碍 MFO/Gr 纳米复合材料中光生电子-空穴重组是非常理想的。除实验结果外,DFT 结果还表明,MFO/Gr 纳米异质结构是光催化应用的理想候选材料,例如利用太阳光进行水分离以生产绿色氢燃料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Highly efficient magnesium ferrite/graphene nano-heterostructure for visible-light photocatalytic applications: Experimental and first-principles DFT studies

Highly efficient magnesium ferrite/graphene nano-heterostructure for visible-light photocatalytic applications: Experimental and first-principles DFT studies
In this research study, the electronic structure of magnesium ferrite/graphene (MFO/Gr) nano-heterostructure for photocatalytic application was studied. The MFO nanoparticles with a median size of 85 nm were composited with Gr sheets using a photo-assisted reduction process. The XRD and SAED results, respectively, showed the spinal crystalline structure of MFO and the hexagonal structure of Gr in MFO/Gr nanocomposite. The XPS results revealed that the orbitals of MFO and Gr atoms interacted with each other, implying a Van der Waals heterojunction nanocomposite. The optical characteristics using UV–Vis diffuse reflectance spectrophotometry (UV–Vis DRS) and photoluminescence (PL) spectra demonstrated a lowering of MFO band gap from 2.05 to 1.84 eV by incorporation of Gr. Furthermore, the photoelectrocatalytic and photocatalytic dye degradation examinations showed a substantial impact of Gr on the photocatalytic activity of MFO nanoparticles: a 28-fold increase in the photocurrent and an 8-fold increase in the dye-degradation rate. The density functional theory (DFT) studies on MFO/Gr heterojunction revealed a considerable hybridization between Gr atoms orbitals (2p orbitals) and MFO atoms orbitals (Mg 3 s and Fe 3d orbitals) in the conduction band, which facilitate the transfer of photo-excited electrons from MFO to Gr. Also, the charge density difference at the MFO/Gr interface led to a polarized field at the interface, which is desirable for hindering photogenerated electron-hole recombination in the MFO/Gr nanocomposite. Along with the experimental results, the DFT results also revealed that the MFO/Gr nano-heterostructure is an excellent candidate for photocatalytic applications such as water splitting using sunlight to produce green hydrogen fuel.
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来源期刊
Sustainable Materials and Technologies
Sustainable Materials and Technologies Energy-Renewable Energy, Sustainability and the Environment
CiteScore
13.40
自引率
4.20%
发文量
158
审稿时长
45 days
期刊介绍: Sustainable Materials and Technologies (SM&T), an international, cross-disciplinary, fully open access journal published by Elsevier, focuses on original full-length research articles and reviews. It covers applied or fundamental science of nano-, micro-, meso-, and macro-scale aspects of materials and technologies for sustainable development. SM&T gives special attention to contributions that bridge the knowledge gap between materials and system designs.
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