CdS/FeP复合光催化材料界面结构与性质的理论研究

doi:10.3866/PKU.WHXB201607131

物理化学学报 >> 2016, Vol. 32 >> Issue (10): 2511-2517.doi: 10.3866/PKU.WHXB201607131

CdS/FeP复合光催化材料界面结构与性质的理论研究

赵宗彦^1,^2,*(),田凡¹

¹ 昆明理工大学材料科学与工程学院,昆明650093
² 云南大学材料科学与工程学院,云南省微纳材料与技术重点实验室,昆明650504

收稿日期:2016-04-19 发布日期:2016-09-30
通讯作者: 赵宗彦 E-mail:zzy@kmust.edu.cn
基金资助:
国家自然科学基金(21473082);和云南省第18批中青年学术和技术后备人才项目资助(2015HB015)

Theoretical Study of the Interfacial Structure and Properties of a CdS/FeP Composite Photocatalyst

Zong-Yan ZHAO^1,^2,*(),Fan TIAN¹

¹ Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, P. R. China
² Yunnan Key Laboratory of Micro/Nano Materials & Technology, School of Materials Science and Engineering, Yunnan University, Kunming 650504, P. R. China

Received:2016-04-19 Published:2016-09-30
Contact: Zong-Yan ZHAO E-mail:zzy@kmust.edu.cn
Supported by:
The project was supported by the National Natural Science Foundation of China(21473082);and 18th Yunnan Province Young Academic and Technical Leaders Reserve Talent Project(2015HB015)

摘要/Abstract

摘要：

构建同质异相或异质结构是提高光催化材料性能的有效途径之一，尤其是对于CdS这类具有光腐蚀的材料，这种方法还能起到提高光催化材料稳定性的作用。因此目前制备CdS基复合光催化材料得到了广泛的研究，但是目前对其中的一些基本问题和关键因素仍需要进一步探讨和解释。本文采用第一性原理方法对CdS/FeP复合光催化材料中异质结构的界面微观结构和性质进行深入研究。计算结果表明，由于在界面上部分悬挂键被饱和，界面模型呈现出与体相或表面模型不同的电子结构特征，并且有界面态的存在。在CdS/FeP异质结构的界面处，CdS和FeP的能带都相对向下移动，而且FeP的能带（费米能级）插入到CdS的导带下方；同时在界面达到平衡态之后，异质结构的内建电场由FeP层指向CdS层，因而能够实现光生电子-空穴对在CdS/FeP界面处的空间有效分离，这对于光催化性能的增强极其有利。此外，构建CdS/FeP异质结构也能够进一步增强CdS在可见光区的光吸收。本文研究结果为构建具有异质结构的高效复合光催化材料提供了机理解释和理论支持。

关键词: 光催化, 硫化镉, 异质结构, 界面微观结构, 界面性质, 密度泛函理论计算

Abstract:

An effective method for improving the performance of a photocatalyst is to construct a suitable hetero-/homo-structure. This strategy can also lead to improvements in the stability of the photocatalysts that suffer with photo-corrosion (such as CdS). The preparation of CdS-based composite photocatalysts has therefore been widely studied. Unfortunately, however, some of the fundamental and more significant aspects of this strategy still need to be evaluated in greater detail. In this study, we have evaluated the interfacial microstructure and properties of a CdS/FeP composite photocatalyst with a hetero-structure using a series of the firstprinciples calculations. The results revealed that the electronic structure of the interface model exhibited different features compared with the bulk and surface models, because of the partially saturated dangling bonds. However, several obvious interfacial states were observed. At the interface of the CdS/FeP hetero-structure, the energy bands of CdS and FeP were relatively down-shifted, whereas the energy band of FeP was inserted below the conduction band of CdS. Furthermore, the direction of the built-in electric field of the hetero-structure projected out from the FeP layer towards the CdS layer under the equilibrium conditions. The photo-generated electron-hole pairs were therefore spatially separated by the CdS/FeP interface, which was favorable for improving the photocatalytic performance. The construction of a CdS/FeP hetero-structure can also lead to further improvements in the absorption properties of CdS in the visible-light region. The results of this study have provided mechanical explanations and theoretical support for the construction of highly efficient composite photocatalyst with hetero-structures.

Key words: Photocatalysis, Cadmium sulfide, Hetero-structure, Interfacial micro-structure, Interfacial property, Density functional theory calculation

MSC2000:

O647

赵宗彦,田凡. CdS/FeP复合光催化材料界面结构与性质的理论研究[J]. 物理化学学报, 2016, 32(10): 2511-2517.

Zong-Yan ZHAO,Fan TIAN. Theoretical Study of the Interfacial Structure and Properties of a CdS/FeP Composite Photocatalyst[J]. Acta Phys. -Chim. Sin., 2016, 32(10): 2511-2517.

参考文献

1	Guo Q. ; Zhou C. Y. ; Ma Z. B. ; Ren Z. F. ; Fan H. J. ; Yang X M. Acta Phys. -Chim. Sin. 2016, 32, 28.
1	郭庆; 周传耀; 马志博; 任泽峰; 樊红军; 杨学明. 物理化学学报, 2016, 32, 28d.
2	Chang X. X. ; Gong J. L Acta Phys. -Chim. Sin. 2016, 32, 2.
2	常晓侠; 巩金龙. 物理化学学报, 2016, 32, 2.
3	Hamakawa Y Renew. Energy 1994, 5, 34.
4	Kamat P. V J. Phys. Chem. C 2007, 111, 2834.
5	Schultz D. M. ; Yoon T. P Science 2014, 343, 1239176.
6	Qu Y. ; Duan X Chem. Soc. Rev. 2013, 42, 2568.
7	Fujishima A. ; Honda K 1972, 238, 37.
8	Sun W. T. ; Yu Y. ; Pan H. Y. ; Gao X. F. ; Chen Q. ; Peng L. M J. Am. Chem. Soc. 2008, 130, 1124.
9	Zong X. ; Yan H. ; Wu G. ; Ma G. ; Wen F. ; Wang L. ; Li C J. Am. Chem. Soc. 2008, 130, 7176.
10	Yang S. ; Wen X. ; Zhang W. ; Yang S J. Electrochem. Soc. 2005, 152
11	Sathish M. ; Viswanathan B. ; Viswanath R. P Int. J. Hydrog. Energy 2006, 31, 891.
12	Guan G. ; Kida T. ; Kusakabe K. ; Kimura K. ; Fang X. ; Ma T. ; Abe E. ; Yoshida A Chem. Phys. Lett. 2004, 385, 319.
13	Yan H. ; Yang J. ; Ma G. ; Wu G. ; Zong X. ; Lei Z. ; Shi J. ; Li C J. Catal. 2009, 266, 165.
14	Walter M. G. ; Warren E. L. ; McKone J. R. ; Boettcher S.W. ; Mi Q. ; Santori E. A. ; Lewis N. S Chem. Rev. 2010, 110, 6446.
15	Song H. ; Wang J. ; Wang Z. ; Song H. ; Li F. ; Jin Z J. Catal. 2014, 311, 257.
16	Cao S. ; Chen Y. ; Wang C. J. ; He P. ; Fu W. F Chem. Commun. 2014, 50, 10427.
17	Callejas J. F. ; McEnaney J. M. ; Read C. G. ; Crompton J. C. ; Biacchi A. J. ; Popczun E. J. ; Gordon T. R. ; Lewis N. S. ; Schaak R. E ACS Nano 2014, 8, 11101.
18	Zhang Z. ; Hao J. ; Yang W. ; Lu B. ; Tang J Nanoscale 2015, 7, 4400.
19	Clark S. J. ; Segall M. D. ; Pickard C. J. ; Hasnip P. J. ; Probert M. J. ; Refson K. ; Payne M. C Z. Kristallogr. 2005, 220, 567.
20	Vanderbilt D Phys. Rev. B 1990, 41, 7892.
21	Perdew J. P. ; Ruzsinszky A. ; Csonka G. I. ; Vydrov O. A. ; Scuseria G. E. ; Constantin L. A. ; Zhou X. ; Burke K Phys. Rev. Lett. 2008, 100, 136406.
22	Anisimov V. I. ; Zaanen J. ; Andersen O. K Phys. Rev. B 1991, 44, 943.
23	Pfrommer B. G. ; Caté M. ; Louie S. G. ; Cohen M. L J. Comput. Phys. 1997, 131, 233.
24	Yeh C. Y. ; Lu Z.W. ; Froyen S. ; Zunger A Phys. Rev. B 1992, 46, 10086.
25	Rundqvist S. ; Nawapong P. C Acta Chem. Scand. 1965, 19, 1006.
26	Lin C. M. ; Tsai M. H. ; Yang T. J. ; Chuu D. S Phys. Rev. B 1997, 56, 9209.
27	Schr?er P. ; Krüger P. ; Pollmann J Phys. Rev. B 1993, 48, 18264.
28	Xu X. ; Sun X. ; Sun B. ; Peng H. ; Liu W. ; Wang X J. Colloid Interface Sci. 2016, 473, 100.
29	Zhang S. B. ; Wei S. H. ; Zunger A J. Appl. Phys. 1998, 83, 3192.
30	Chen S. ; Yang J. H. ; Gong X. G. ; Walsh A. ; Wei S. H Phys. Rev. B 2010, 81, 245204.

[1]	王艺蒙, 张申平, 葛宇, 王臣辉, 胡军, 刘洪来. 多孔双金属氧化物/碳复合光催化剂对四环素的高效光催化降解[J]. 物理化学学报, 2020, 36(8): 1905083 -0 .
[2]	覃方红, 万婷, 邱江源, 王一惠, 肖碧源, 黄在银. 基于光微热量-荧光光谱联用技术研究光催化热力学和动力学的温度效应[J]. 物理化学学报, 2020, 36(6): 1905087 -0 .
[3]	王亦清,沈少华. 非金属掺杂石墨相氮化碳光催化的研究进展与展望[J]. 物理化学学报, 2020, 36(3): 1905080 -0 .
[4]	曹丹,安华,严孝清,赵宇鑫,杨贵东,梅辉. SiC/Pt/CdS纳米棒Z型异质结的制备及其高效光催化产氢性能[J]. 物理化学学报, 2020, 36(3): 1901051 -0 .
[5]	张若兰,王超,陈浩,赵恒,刘婧,李昱,苏宝连. 硫化镉反蛋白石光子晶体制备及光解水制氢[J]. 物理化学学报, 2020, 36(3): 1803014 -0 .
[6]	潘金波,申升,周威,唐杰,丁洪志,王进博,陈浪,区泽堂,尹双凤. 光催化制氢研究进展[J]. 物理化学学报, 2020, 36(3): 1905068 -0 .
[7]	孙万军,林军奇,梁向明,杨峻懿,马宝春,丁勇. 基于立方烷结构的分子催化剂在光催化水氧化中的研究进展[J]. 物理化学学报, 2020, 36(3): 1905025 -0 .
[8]	段树华,巫树锋,王磊,佘厚德,黄静伟,王其召. 棒状金属有机框架结构PCN-222(Cu)/TiO₂复合材料的制备及其高效光催化CO₂还原性能[J]. 物理化学学报, 2020, 36(3): 1905086 -0 .
[9]	孙尚聪,张旭雅,刘显龙,潘伦,张香文,邹吉军. 光催化全解水助催化剂的设计与构建[J]. 物理化学学报, 2020, 36(3): 1905007 -0 .
[10]	陈锐杰,李娣,方振远,黄元勇,罗必富,施伟东. In₂O₃三维纳米结构的控制合成及高效光解水产氢活性研究[J]. 物理化学学报, 2020, 36(3): 1903047 -0 .
[11]	李小为,王彬,尹文轩,狄俊,夏杰祥,朱文帅,李华明. Cu²⁺改性g-C₃N₄光催化剂的光催化性能[J]. 物理化学学报, 2020, 36(3): 1902001 -0 .
[12]	许振民,卞振锋. 光催化甲烷转化研究进展[J]. 物理化学学报, 2020, 36(3): 1907013 -0 .
[13]	潘志明,刘明辉,牛萍萍,郭芳松,付贤智,王心晨. Ni₂P纳米片用于光催化二氧化碳还原[J]. 物理化学学报, 2020, 36(1): 1906014 -0 .
[14]	母晓玥,李路. 室温光驱动甲烷活化[J]. 物理化学学报, 2019, 35(9): 968 -976 .
[15]	张舒怡,鲍静娴,吴博,钟良枢,孙予罕. 甲烷/甲醇光催化转化研究进展[J]. 物理化学学报, 2019, 35(9): 923 -939 .

CdS/FeP复合光催化材料界面结构与性质的理论研究

Theoretical Study of the Interfacial Structure and Properties of a CdS/FeP Composite Photocatalyst

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0