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用于光催化和抗菌活性的锆和碳纳米管掺杂二氧化锰纳米棒的实验与计算研究

Experimental and Computational Study of Zr and CNC-Doped MnO Nanorods for Photocatalytic and Antibacterial Activity.

作者信息

Ikram Muhammad, Asghar Rabiya, Imran Muhammad, Naz Misbah, Haider Ali, Ul-Hamid Anwar, Haider Junaid, Shahzadi Anum, Nabgan Walid, Goumri-Said Souraya, Kanoun Mohammed Benali, Rafiq Butt Alvina

机构信息

Solar Cell Application Research Lab, Department of Physics, Government College University Lahore, Lahore 54000, Punjab, Pakistan.

Physics Department, Lahore Garrison University Lahore 54000, Punjab, Pakistan.

出版信息

ACS Omega. 2022 Apr 14;7(16):14045-14056. doi: 10.1021/acsomega.2c00583. eCollection 2022 Apr 26.

DOI:10.1021/acsomega.2c00583
PMID:35559144
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9089389/
Abstract

Cellulose nanocrystals (CNC), MnO, CNC-doped MnO, and Zr/CNC-doped MnO were prepared with a hydrothermal method to assess their photocatalytic and antibacterial properties. Various characterizations were undertaken to determine the phase composition, the existence of functional units, optical characteristics, elemental analysis, surface topography, and microstructure of the prepared materials. Sample crystallinity was improved, whereas a decrease in crystallite size was observed with increasing amounts of dopants. Incorporation of dopants (CNC and Zr) into MnO instigated a transformation in morphology from nanoclusters to nanorods with different diameters. Furthermore, photocatalytic activity experiments indicated a more effective degradation of methylene blue (MB) dye with CNC-doped MnO and Zr/CNC-codoped MnO while enhancing the bacterial efficacy for both G +ve and G -ve. Density functional theory was utilized to model the structures and elucidate their bonding and charge transfer mechanisms. The Zr/CNC-MnO system showed charge depletion around Mn atoms, while charges were observed to accumulate around oxygen atoms.

摘要

采用水热法制备了纤维素纳米晶体（CNC）、MnO、CNC掺杂的MnO以及Zr/CNC掺杂的MnO，以评估它们的光催化和抗菌性能。进行了各种表征，以确定所制备材料的相组成、功能单元的存在、光学特性、元素分析、表面形貌和微观结构。样品的结晶度提高，而随着掺杂剂含量的增加，观察到微晶尺寸减小。将掺杂剂（CNC和Zr）掺入MnO促使形态从纳米团簇转变为具有不同直径的纳米棒。此外，光催化活性实验表明，CNC掺杂的MnO和Zr/CNC共掺杂的MnO对亚甲基蓝（MB）染料的降解更有效，同时增强了对革兰氏阳性菌和革兰氏阴性菌的抗菌效果。利用密度泛函理论对结构进行建模，并阐明其键合和电荷转移机制。Zr/CNC-MnO体系在Mn原子周围显示出电荷耗尽，而在氧原子周围观察到电荷积累。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/169e/9089389/2ad4315e2fb7/ao2c00583_0010.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/169e/9089389/5a85ac560286/ao2c00583_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/169e/9089389/1c130da9c3f4/ao2c00583_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/169e/9089389/900e35a86458/ao2c00583_0006.jpg
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