Electronic structures of efficient MBiO3 (M = Li, Na, K, Ag) photocatalyst

doi:10.1088/1674-1056/25/3/037102

Abstract In order to deepen the understanding of the relationship between fundamental properties (including: microstructure and composition) and photocatalytic performance, four bismuthate compounds, including: LiBiO₃, NaBiO₃, KBiO₃, and AgBiO₃, are regarded as research examples in the present work, because they have particular crystal structures and similar compositions. Using density functional theory calculations, their structural, electronic, and optical properties are investigated and compared systematically. First of all, the calculated results of crystal structures and optical properties are in agreement with available published experimental data. Based on the calculated results, it is found that the tunneled or layered micro-structural properties lead to the stronger interaction between bismuth and oxygen, and the weaker interaction between alkaline-earth metal and [BiO₆] octahedron, resulting in the feature of multi-band gaps in the cases of LiBiO₃, NaBiO₃, and KBiO₃. This conclusion is supported by the case of AgBiO₃, in which the feature of multi-band gaps disappears, due to the stronger interaction between the noble metal and [BiO₆] octahedron. These properties have significant advantages in the photocatalytic performance: absorbing low energy photons, rapidly transferring energy carriers. Furthermore, the features of electronic structures of bismuthate compounds are well reflected by the absorption spectra, which could be confirmed by experimental measurements in practice. Combined with the calculated results, it could be considered that the crystal structures and compositions of the photocatalyst determine the electronic structures and optical properties, and subsequently determine the corresponding photocatalytic performance. Thus, a novel Bi-based photocatalyst driven by visible-light could be designed by utilizing specific compositions to form favorable electronic structures or specific micro-structures to form a beneficial channel for energy carriers.

Keywords: bismuthate photocatalysis electronic structure density functional theory calculations

Received: 14 June 2015
Revised: 11 November 2015
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.20.Nr	(Semiconductor compounds)
	81.05.Hd	(Other semiconductors)
	82.20.Wt	(Computational modeling; simulation)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 21473082).

Corresponding Authors: Zong-Yan Zhao
E-mail: zzy@kmust.edu.cn

Cite this article:

Wen-Liu Zhou(周文流), Zong-Yan Zhao(赵宗彦) Electronic structures of efficient MBiO₃ (M = Li, Na, K, Ag) photocatalyst 2016 Chin. Phys. B 25 037102

[1]	Schultz D M and Yoon T P 2014 Science 343 1239176
[2]	Valdes A, Brillet J, Gratzel M, Gudmundsdottir H, Hansen H A, Jonsson H, Klupfel P, Kroes G J, Le Formal F, Man I C, Martins R S, Norskov J K, Rossmeisl J, Sivula K, Vojvodic A and Zach M 2012 Phys. Chem. Chem. Phys. 14 49
[3]	Kamat P V 2012 J. Phys. Chem. C 116 11849
[4]	Fujishima A and Honda K 1972 Nature 238 37
[5]	Schneider J, Matsuoka M, Takeuchi M, Zhang J, Horiuchi Y, Anpo M and Bahnemann D W 2014 Chem. Rev. 114 9919
[6]	Chen X and Mao S S 2007 Chem. Rev. 107 2891
[7]	Blasse G, Dirksen G J and de Korte P H M 1981 Mater. Res. Bull. 16 991
[8]	Zhao Z, Li Z and Zou Z 2011 Phys. Chem. Chem. Phys. 13 4746
[9]	He R A, Cao S, Zhou P and Yu J 2014 Chin. J. Catalysis 35 989
[10]	Liu J, Chen S, Liu Q, Zhu Y and Zhang J 2013 Chem. Phys. Lett. 572 101
[11]	Ramachandran R, Sathiya M, Ramesha K, Prakash A S, Madras G and Shukla A K 2011 J. Chem. Sci. 123 517
[12]	Kako T, Zou Z, Katagiri M and Ye J 2007 Chem. Mater. 19 198
[13]	Zheng H M, Fang X Y, Cai L X, Yin A C, Jin H B, Yu X X and Cao M S 2014 Chin. Phys. B 23 126102
[14]	Yu Z Q, Xu Z M and Wu X H 2014 Chin. Phys. B 23 107102
[15]	Zhao Z Y, Yi J and Zhou D C 2014 Chin. Phys. B 23 017401
[16]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567
[17]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X and Burke K 2008 Phys. Rev. Lett. 100 136406
[18]	Anisimov V I, Zaanen J and Andersen O K 1991 Phys. Rev. B 44 943
[19]	Pfrommer B G, Câté M, Louie S G and Cohen M L 1997 J. Comput. Phys. 131 233
[20]	Kumada N, Takahashi N, Kinomura N and Sleight A W 1996 J. Solid State Chem. 126 121
[21]	Kumada N, Kinomura N and Sleight A W 2000 Mater. Res. Bull. 35 2397
[22]	Nguyen T N, Giaquinta D M, Davis W M and zur Loye H C 1993 Chem. Mater. 5 1273
[23]	Wei Y, Zheng J, Cui S, Song X, Su Y, Deng W, Wu Z, Wang X, Wang W, Rao M, Lin Y, Wang C, Amine K and Pan F 2015 J. Am. Chem. Soc. 137 8364
[24]	Kako T, Zou Z, Katagiri M and Ye J 2007 Chem. Mater. 19 198
[25]	Mizoguchi H and Woodward P M 2004 Chem. Mater. 16 5233
[26]	Takei T, Haramoto R, Dong Q, Kumada N, Yonesaki Y, Kinomura N, Mano T, Nishimoto S, Kameshima Y and Miyake M 2011 J. Solid State Chem. 184 2017
[27]	Yu X, Zhou J, Wang Z and Cai W 2010 J. Photoch. Photobio. B 101 265

[1]	Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[2]	High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride Ming Yan(闫明), Zhi-Yuan Xie(谢志远), and Miao Gao(高淼). Chin. Phys. B, 2023, 32(3): 037104.
[3]	Bandgap evolution of Mg₃N₂ under pressure: Experimental and theoretical studies Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红). Chin. Phys. B, 2022, 31(6): 066205.
[4]	Temperature dependence of bismuth structures under high pressure Xiaobing Fan(范小兵), Shikai Xiang(向士凯), and Lingcang Cai(蔡灵仓). Chin. Phys. B, 2022, 31(5): 056101.
[5]	First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). Chin. Phys. B, 2022, 31(5): 057804.
[6]	Measurement of electronic structure in van der Waals ferromagnet Fe_5-xGeTe₂ Kui Huang(黄逵), Zhenxian Li(李政贤), Deping Guo(郭的坪), Haifeng Yang(杨海峰), Yiwei Li(李一苇),Aiji Liang(梁爱基), Fan Wu(吴凡), Lixuan Xu(徐丽璇), Lexian Yang(杨乐仙), Wei Ji(季威),Yanfeng Guo(郭艳峰), Yulin Chen(陈宇林), and Zhongkai Liu(柳仲楷). Chin. Phys. B, 2022, 31(5): 057404.
[7]	Nonlinear optical properties in n-type quadruple δ-doped GaAs quantum wells Humberto Noverola-Gamas, Luis Manuel Gaggero-Sager, and Outmane Oubram. Chin. Phys. B, 2022, 31(4): 044203.
[8]	High-throughput computational material screening of the cycloalkane-based two-dimensional Dion—Jacobson halide perovskites for optoelectronics Guoqi Zhao(赵国琪), Jiahao Xie(颉家豪), Kun Zhou(周琨), Bangyu Xing(邢邦昱), Xinjiang Wang(王新江), Fuyu Tian(田伏钰), Xin He(贺欣), and Lijun Zhang(张立军). Chin. Phys. B, 2022, 31(3): 037104.
[9]	Electronic structure and spin–orbit coupling in ternary transition metal chalcogenides Cu₂TlX₂ (X = Se, Te) Na Qin(秦娜), Xian Du(杜宪), Yangyang Lv(吕洋洋), Lu Kang(康璐), Zhongxu Yin(尹中旭), Jingsong Zhou(周景松), Xu Gu(顾旭), Qinqin Zhang(张琴琴), Runzhe Xu(许润哲), Wenxuan Zhao(赵文轩), Yidian Li(李义典), Shuhua Yao(姚淑华), Yanfeng Chen(陈延峰), Zhongkai Liu(柳仲楷), Lexian Yang(杨乐仙), and Yulin Chen(陈宇林). Chin. Phys. B, 2022, 31(3): 037101.
[10]	Near-infrared photocatalysis based on upconversion nanomaterials Xingyuan Guo(郭星原), Zhe Wang(王哲), Shengyan Yin(尹升燕), and Weiping Qin(秦伟平). Chin. Phys. B, 2022, 31(10): 108201.
[11]	Transition metal anchored on C₉N₄ as a single-atom catalyst for CO₂ hydrogenation: A first-principles study Jia-Liang Chen(陈嘉亮), Hui-Jia Hu(胡慧佳), and Shi-Hao Wei(韦世豪). Chin. Phys. B, 2022, 31(10): 107306.
[12]	Spin and spin-orbit coupling effects in nickel-based superalloys: A first-principles study on Ni₃Al doped with Ta/W/Re Liping Liu(刘立平), Jin Cao(曹晋), Wei Guo(郭伟), and Chongyu Wang(王崇愚). Chin. Phys. B, 2022, 31(1): 016105.
[13]	First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films Xiao-Yan Liu(刘晓艳), Lei Wang(王磊), and Yi Tong(童祎). Chin. Phys. B, 2022, 31(1): 016102.
[14]	Magnetic and electronic properties of two-dimensional metal-organic frameworks TM₃(C₂NH)₁₂ Zhen Feng(冯振), Yi Li(李依), Yaqiang Ma(马亚强), Yipeng An(安义鹏), and Xianqi Dai(戴宪起). Chin. Phys. B, 2021, 30(9): 097102.
[15]	Single boron atom anchored on graphitic carbon nitride nanosheet (B/g-C₂N) as a photocatalyst for nitrogen fixation: A first-principles study Hao-Ran Zhu(祝浩然), Jia-Liang Chen(陈嘉亮), and Shi-Hao Wei(韦世豪). Chin. Phys. B, 2021, 30(8): 083101.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Electronic structures of efficient MBiO3 (M = Li, Na, K, Ag) photocatalyst

Cite this article:

Online attention

Electronic structures of efficient MBiO₃ (M = Li, Na, K, Ag) photocatalyst