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结合实验和第一性原理研究（铈、钼）掺杂的钒酸铋。

Combined experimental and first principles look into (Ce, Mo) doped BiVO.

作者信息

Mahi Tasnim Ahmed, Hossain Quazi Shafayat, Nishat Sadiq Shahriyar, Ahmed Shahran, Khan M N I, Bashar Muhammad Shahriar, Jahan Shirin Akter, Akhtar Umme Sarmeen, Jahan Sharmin, Chowdhury Fariha, Hossain Khandker Saadat, Irfan Ahmad, Ahmed Imtiaz

机构信息

Materials Science Research Laboratory, Department of Electrical and Electronic Engineering, University of Dhaka, Dhaka-1000, Bangladesh.

Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA.

出版信息

Heliyon. 2024 Apr 15;10(8):e29408. doi: 10.1016/j.heliyon.2024.e29408. eCollection 2024 Apr 30.

DOI:10.1016/j.heliyon.2024.e29408
PMID:39669291
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11636884/
Abstract

Here we investigated the effects of Ce and Mo doping on hydrothermally synthesized bismuth vanadate BiVO nanoparticles (NPs). The existence of monoclinic scheelite and tetragonal zircon phases of NPs was validated from Rietveld refinement of the powdered X-ray diffraction, room temperature Raman, and Fourier-transform infrared spectroscopy. The co-doping of Bi and V sites with respective Ce and Mo dopants in a mixed tetragonal zircon and monoclinic scheelite phases of BiVO lattice was corroborated from high-resolution transmission electron microscopy and X-ray photoelectron spectroscopy. The photoluminescence measurements revealed enhancement of photo-generated carrier recombination in (Ce, Mo) co-doped BiVO NPs which may have hampered its photocatalytic efficiency in degrading the methylene blue dye. The simulations based on Hubbard corrected density functional theory (DFT+) suggest that Mo and Ce co-doping introduced deep impurity states which may have facilitated the photo-generated carrier recombination detrimental to photocatalytic performance. The UV-vis diffuse reflectance measurements provided evidence for the presence of these defect states. In summary, this work may have presented a comprehensive experimental analysis of (Ce, Mo) doped BiVO supported by DFT simulations.

摘要

在此，我们研究了铈（Ce）和钼（Mo）掺杂对水热合成的钒酸铋（BiVO）纳米颗粒（NPs）的影响。通过对粉末X射线衍射进行Rietveld精修、室温拉曼光谱和傅里叶变换红外光谱，验证了纳米颗粒中单斜白钨矿相和四方锆石相的存在。通过高分辨率透射电子显微镜和X射线光电子能谱证实，在BiVO晶格的四方锆石和单斜白钨矿混合相中，Bi和V位点分别被Ce和Mo掺杂剂共掺杂。光致发光测量结果表明，（Ce，Mo）共掺杂的BiVO纳米颗粒中光生载流子复合增强，这可能阻碍了其降解亚甲基蓝染料的光催化效率。基于哈伯德修正密度泛函理论（DFT+）的模拟表明，Mo和Ce共掺杂引入了深杂质态，这可能促进了对光催化性能不利的光生载流子复合。紫外-可见漫反射测量为这些缺陷态的存在提供了证据。总之，这项工作可能提供了由DFT模拟支持的（Ce，Mo）掺杂BiVO的全面实验分析。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ce75/11636884/ab2724d6b2e5/gr013.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ce75/11636884/aa8dfd5b3d5b/gr007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ce75/11636884/cd135f1cac8c/gr008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ce75/11636884/911d75964116/gr009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ce75/11636884/0ee5f979dd55/gr010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ce75/11636884/09064a575aec/gr011.jpg
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