通过密度泛函理论预测新型ZnS-ZnO-回收膨胀聚苯乙烯纳米复合材料的电子性质

Prediction of electronic properties of novel ZnS-ZnO-recycled expanded polystyrene nanocomposites by DFT.

作者信息

Akbarzadeh Rokhsareh, Ayeler Olusola Olaitan, Ibrahim Qusai, Olubambi Peter Apata, Ndungu Patrick

机构信息

Energy, Sensors and Multifunctional Nanomaterials Research Group, Department of Chemical Sciences, Faculty of Science, University of Johannesburg, Doornfontein, 2028, South Africa.

Centre for Nanoengineering and Tribocorrosion (CNT), University of Johannesburg, Johannesburg, 2028, South Africa.

出版信息

Heliyon. 2022 Feb 4;8(2):e08903. doi: 10.1016/j.heliyon.2022.e08903. eCollection 2022 Feb.

DOI:10.1016/j.heliyon.2022.e08903

PMID:35198770

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8841380/

Abstract

DFT calculations using Material Studio (2019) were used to ascertain the changes in electronic properties of recycled expanded polystyrene (rEPS) after modification with nanoparticles of ZnS and ZnO. The nanocomposites were obtained using rEPS and suitable metal salt precursors via a solvothermal method. The XRD analysis was conducted to obtain the crystallography data of the new rEPS-based nanocomposites. Using Material Studio simulation software, the potential photocatalytic properties of the new prepared material was predicted and information on the electronic band structure was extracted. The calculated band gap values for rEPS and ZnS-ZnO-rEPS nanocomposite were 4.217 eV and 2.698 eV, respectively. Furthermore, our results showed that the nanocomposite is a p-type semiconductor. From the electronic structure and the band gap narrowing, these nanocomposites obtained from a waste material may have some potential in photocatalytic applications.

摘要

使用Material Studio（2019）进行密度泛函理论（DFT）计算，以确定用硫化锌（ZnS）和氧化锌（ZnO）纳米颗粒改性后回收发泡聚苯乙烯（rEPS）的电子性质变化。通过溶剂热法，使用rEPS和合适的金属盐前驱体获得了纳米复合材料。进行X射线衍射（XRD）分析以获取新型rEPS基纳米复合材料的晶体学数据。使用Material Studio模拟软件预测了新制备材料的潜在光催化性能，并提取了有关电子能带结构的信息。rEPS和ZnS-ZnO-rEPS纳米复合材料的计算带隙值分别为4.217电子伏特和2.698电子伏特。此外，我们的结果表明该纳米复合材料是一种p型半导体。从电子结构和带隙变窄来看，这些由废料获得的纳米复合材料在光催化应用中可能具有一定潜力。