Citation: XU Xiang-fu, CHEN Jia, LAI Guo-xia, LI Tian-le, XU Shi-zhen, CHEN Xing-yuan, ZHU Wei-ling. Theoretical study on enhancing the monolayer MoS₂ photocatalytic water splitting with alloying and stress[J]. Journal of Fuel Chemistry and Technology, ;2020, 48(3): 321-327. shu

Theoretical study on enhancing the monolayer MoS₂ photocatalytic water splitting with alloying and stress

Guangdong University of Petrochemical Technology, Maoming 525000, China

Corresponding author: ZHU Wei-ling, mmzhuweiling@163.com
Received Date: 22 October 2019
Revised Date: 10 January 2020

Fund Project: National Natural Science Foundation of Guangdong Province 2017A030307008The project was supported by the National Natural Science Foundation of China 11547201Department of Education of Guangdong Province 2018KTSCX144The project was supported by the National Natural Science Foundation of China (11547201), National Natural Science Foundation of Guangdong Province (2017A030307008) and Department of Education of Guangdong Province (2018KTSCX144)

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Based on the density functional theory, the photocatalytic water splitting reaction has been studied over the monolayer MoS₂ alloying with MoSe₂, MoTe₂ and WS₂ under stress condition. The calculated results show that the monolayer MoS₂ alloyed with MoSe₂, MoTe₂ and MoWS₂ under the compressive stress condition can increase the band gap and improve the position of CBM (conduction band minimum) band edge to enhance the efficiency of photocatalytic water splitting. The calculated energy band and density of states show that the alloy elements form energy band instead of isolated energy level, which has little effect on carrier life.
- single-layer MoS₂,
- strain,
- photocatalytic water splitting,
- band structure
1. [1]
  MARTHA S, CHANDRA SAHOO P, PARIDA K M. An overview on visible light responsive metal oxide based photocatalysts for hydrogen energy production[J]. RSC Adv, 2015,5(76):61535-61553. doi: 10.1039/C5RA11682A
2. [2]
  WANG F, DI VALENTIN C, PACCHIONI G. Doping of WO₃ for photocatalytic water splitting:Hints from density functional theory[J]. J Phys Chem C, 2012,116(16):8901-8909. doi: 10.1021/jp300867j
3. [3]
  LI Y, LI Y L, ARAUJO C M, LUO W, AHUJIA R. Single-layer MoS₂ as an efficient photocatalyst[J]. Catal Sci Technol, 2013,3(9)2214. doi: 10.1039/c3cy00207a
4. [4]
  KUDO A, MISEKI Y. Heterogeneous photocatalyst materials for water splitting[J]. Chem Soc Rev, 2009,38(1):253-278. doi: 10.1039/B800489G
5. [5]
  SPLENDIANI A, SUN L, ZHANG Y, LI T S. Emerging photoluminescence in monolayer MoS₂[J]. Nano Lett, 2010(10):1271-1275.
6. [6]
  JARAMILLO T F, JORGENSEN K P, BONDE J, NIELSEN J H, HORCH S, CHORKENDORFF I. Identification of active edge sites for electrochemical H₂ evolution from MoS₂ nanocatalysts[J]. Science, 2007,317(5834):100-102. doi: 10.1126/science.1141483
7. [7]
  HU W, LIN L, ZHANG R, YANG C, YANG J L. Highly Efficient photocatalytic water splitting over edge-modified phosphorene nanoribbons[J]. J Am Chem Soc, 2017,139(43):15429-15436. doi: 10.1021/jacs.7b08474
8. [8]
  ZHUANG H L, HENNIG R G. Single-layer group-Ⅲ monochalcogenide photocatalysts for water splitting[J]. Chem Mater, 2013,25(15):3232-3238. doi: 10.1021/cm401661x
9. [9]
  DOLUI K, RUNGGER I, DAS PEMMARAJU C, SANVITO S. Possible doping strategies for MoS₂ monolayers:An ab initio study[J]. Phys Rev B, 2013,88(7)075420. doi: 10.1103/PhysRevB.88.075420
10. [10]
  MAK K F, LEE C, HONE J, SHAN J, HEINZ T F. Atomically thin MoS₂:A new direct-gap semiconductor[J]. Phys Rev Lett, 2010,105(13)136805. doi: 10.1103/PhysRevLett.105.136805
11. [11]
  HINNEMANN B, MOSES P G, BONDE J, JØRGENSEN K P, NIELSEN J H, HORCH S, CHORKENDORFF I, NØRSKOV J. Biomimetic hydrogen evolution:MoS₂ nanoparticles as catalyst for hydrogen evolution[J]. J Am Chem Soc, 2005,127(15):5308-5309. doi: 10.1021/ja0504690
12. [12]
  YANG L, CUI X, ZHANG J, WANG K, SHEN M, ZENG S S, DAYEH S A, FENG L, XIANG B. Lattice strain effects on the optical properties of MoS₂ nanosheets[J]. Sci Rep, 2015,4(1)5649. doi: 10.1038/srep05649
13. [13]
  MA Y, DAI Y, GUO M, NIU C W, ZHU Y T, HUANG B B. Evidence of the existence of magnetism in pristine VX₂ monolayers (X=S, Se) and their strain-induced tunable magnetic properties[J]. ACS Nano, 2012,6(2):1695-1701. doi: 10.1021/nn204667z
14. [14]
  LEE J H, JANG W S, HAN S W, BAIK H K. Efficient hydrogen evolution by mechanically strained MoS₂ nanosheets[J]. Langmuir, 2014,30(32):9866-9873. doi: 10.1021/la501349k
15. [15]
  KANG J, TONGAY S, ZHOU J, LI J B, WU J Q. Band offsets and heterostructures of two-dimensional semiconductors[J]. Appl Phys Lett, 2013,102(1)012111. doi: 10.1063/1.4774090
16. [16]
  YUE Q, CHANG S, QIN S, LI J B. Functionalization of monolayer MoS₂ by substitutional doping:A first-principles study[J]. Phys Lett A, 2013,377(19/20):1362-1367.
17. [17]
  KIRAN V, MUKHERJEE D, JENJETI R N, SAMPATH S. Active guests in the MoS₂/MoSe₂ host lattice:Efficient hydrogen evolution using few-layer alloys of MoS_2(1-x) Se_2x[J]. Nanoscale, 2014,6(21):12856-12863. doi: 10.1039/C4NR03716B
18. [18]
  LIN Z, THEE M T, ELÍAS A L, FENG S, ZHOU C J, FUJISAWA K, PEREA-LÓPEZ N, CAROZO V, TERRONES H, TERRONES M. Facile synthesis of MoS₂ and Mo_x W_1-xS₂ triangular monolayers[J]. Apl Mater, 2014,2(9)092514. doi: 10.1063/1.4895469
19. [19]
  YANG H, ZHANG T, ZHU H, ZHANG M M, WU W W, DU M L. Synthesis of a MoS_2(1-x)Se_2x ternary alloy on carbon nanofibers as the high efficient water splitting electrocatalyst[J]. Int J Hydrogen Energy, 2017,42(4):1912-1918. doi: 10.1016/j.ijhydene.2016.10.075
20. [20]
  ZHUANG H L, HENNIG R G. Computational search for single-layer transition-metal dichalcogenide photocatalysts[J]. J Phys Chem C, 2013,117(40):20440-20445. doi: 10.1021/jp405808a
21. [21]
  LI C, FAN B, LI W, WEN W L, LIU Y, WANG T, SHENG K, YIN Y. Bandgap engineering of monolayer MoS₂ under strain:A DFT study[J]. J Korean Phys Soc, 2015,66(11):1789-1793. doi: 10.3938/jkps.66.1789
22. [22]
  LI T. Ideal strength and phonon instability in single-layer MoS₂[J]. Phys Rev B, 2012,85(23)235407. doi: 10.1103/PhysRevB.85.235407
23. [23]
  JOENSEN P, CROZIER E D, ALBERDING N, FRINDT R F. A study of single-layer and restacked MoS₂ by X-ray diffraction and X-ray absorption spectroscopy[J]. J Phys C:Solid State Phys, 1987,20(26):4043-4053. doi: 10.1088/0022-3719/20/26/009
24. [24]
  KONG L J, LIU G H, QIANG L. Electronic and optical properties of O-doped monolayer MoS₂[J]. Comput Mater Sci, 2016,111:416-423. doi: 10.1016/j.commatsci.2015.10.001
25. [25]
  LI Gang, CHEN Min-qiang, ZHAO Shi-xiong, LI Peng-wei, HU Jie, SANG Sheng-bo, HOU Jing-jing. Effect of Se doping on the electronic band structure and optical absorption properties of single layer MoS₂[J]. Acta Phys Chim Sin, 2016,32(12):2905-2912. doi: 10.3866/PKU.WHXB201609201
26. [26]
  SINGH N, JABBOUR G, SCHWINGENSCHLÖGL U. Optical and photocatalytic properties of two-dimensional MoS₂[J]. Eur Phys J B, 2012,85(11)392. doi: 10.1140/epjb/e2012-30449-7
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Theoretical study on enhancing the monolayer MoS2 photocatalytic water splitting with alloying and stress

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通讯作者: 陈斌, bchen63@163.com

Theoretical study on enhancing the monolayer MoS₂ photocatalytic water splitting with alloying and stress