硫化镉/石墨烯复合光催化剂的微波水热合成及DFT研究

doi:10.11896/cldb.18020076

材料导报

2019, Vol. 33

Issue (10): 1602-1608 https://doi.org/10.11896/cldb.18020076

无机金属及其复合材料

硫化镉/石墨烯复合光催化剂的微波水热合成及DFT研究

余明远¹, 王璐^{2,3,4, 5}, 曲雯雯^{1,2,3,4, 5,}, 张利波^{2,3,4, 5}, 张家麟^{1,2,3,4, 5}, 陈阵¹

1 昆明理工大学理学院,昆明 650093
2 昆明理工大学,云南省特种冶金重点实验室,昆明 650093
3 非常规冶金教育部重点实验室,昆明 650093
4 微波能工程应用及装备技术国家地方联合工程实验室,昆明 650093
5 昆明理工大学冶金与能源工程学院,昆明 650093

Microwave-Hydrothermal Synthesis of CdS/rGO Composite Photocatalyst: an Investigation of Experiment and Theory

YU Mingyuan¹, WANG Lu^2,3,4,5, QU Wenwen^1,2,3,4,5, ZHANG Libo^2,3,4,5, ZHANG Jialin^1,2,3,4,5, CHEN Zhen¹

1 Faculty of Science, Kunming University of Science and Technology, Kunming 650093
2 Yunnan Provincial Key Laboratory of Intensification Metallurgy, Kunming University of Science and Technology, Kunming 650093
3 Key Laboratory of Unconventional Metallurgy of Ministry of Education, Kunming 650093
4 National Local Joint Laboratory of Engineering Application of Microwave Energy and Equipment Technology, Kunming 650093
5 Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming 650093

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摘要采用微波水热法制备了CdS/rGO纳米复合光催化剂,通过XRD、FTIR、XPS、SEM、TEM对其结构和形貌进行了表征,结合UV-Vis和密度泛函(DFT)计算对异质界面的电荷转移机制进行了研究。结果表明所得复合材料中CdS分散性好、显示出较高的可见光催化活性和光稳定性。当rGO含量为0.5 mg/mL时复合材料的光催化性能最佳,可见光照射120 min后亚甲基蓝(MB)的光降解率达到94.40%,且五次循环实验光催化效果接近。界面相互作用、差分电荷密度、平均静电势等计算结果表明CdS与rGO通过范德华弱相互作用形成稳定异质界面,电荷由CdS向rGO转移,电子和空穴在两相界面实现了有效分离,因而材料的光催化性能得到增强。

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	余明远
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	陈阵

关键词: 硫化镉/石墨烯微波水热合成密度泛函理论光催化石墨烯含量

Abstract: The CdS/rGO nanocomposites were prepared via microwave-hydrothermal process. The structure and morphology of CdS/rGO composites was characterized by XRD, FTIR, XPS, SEM, and TEM. The mechanism of charge transfer for CdS/rGO heterogeneous interface was investigated by UV-Vis spectra combined density functional theory (DFT) calculations. The results indicated that the CdS in CdS/rGO displayed good dispersion, high photocatalytic activity, and excellent light stability. When the content of rGO was 0.5 mg/mL, the composite exhibited the best photocatalytic activity. The photodegradation rate of methylene blue (MB) reached 94.40 % after 120 min in visible light and the composite had the similar photocatalytic performance during five cycles. The DFT calculations such as interfacial interaction, charge density difference, ave-rage electrostatic potential et al revealed that the hetero-interface between CdS and rGO formed via van der Waals' interaction, which resulted in stabilization of composites. The introduction of rGO promoted the efficient transport of photo-induced electrons from CdS to the rGO, and gave rise to spatial separation of photo-generated electrons and holes. Hence, the enhancement of photocatalytic performance was observed.

Key words: cadmium sulfide/graphene microwave-hydrothermal method DFT photocatalyst content of graphene

发布日期: 2019-05-16

ZTFLH:	TB321
	O469

基金资助: 国家自然科学基金(51562018;51004059);昆明理工大学学科方向团队(14078318)

通讯作者: qwwen1977@126.com

作者简介: 余明远,2018年6月毕业于昆明理工大学,获得理学硕士学位。主要研究方向为半导体光催化材料的合成及应用,功能材料的第一性原理计算。曲雯雯,昆明理工大学,教授。2006年7月毕业于北京师范大学,物理化学专业博士学位。主要从事复合光催化材料的微波合成、功能材料表界面微观结构与性质的第一性原理模拟以及废催化剂的资源化再生利用。

引用本文:

余明远, 王璐, 曲雯雯, 张利波, 张家麟, 陈阵. 硫化镉/石墨烯复合光催化剂的微波水热合成及DFT研究[J]. 材料导报, 2019, 33(10): 1602-1608.
YU Mingyuan, WANG Lu, QU Wenwen, ZHANG Libo, ZHANG Jialin, CHEN Zhen. Microwave-Hydrothermal Synthesis of CdS/rGO Composite Photocatalyst: an Investigation of Experiment and Theory. Materials Reports, 2019, 33(10): 1602-1608.

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http://www.mater-rep.com/CN/10.11896/cldb.18020076 或 http://www.mater-rep.com/CN/Y2019/V33/I10/1602

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