nach oben

Journal of Materials Science

Erschienen in:

11.09.2020 | Computation & theory

Design of Ti₃C₂ZnOAlN ternary nanocomposite for photocatalytic antifouling: a first-principle study

verfasst von: Mutian Zhang, Meng Wang, Lei Zhang, Huimeng Feng, Yi Luo, Jin Yu, Wen Li, Shougang Chen

Erschienen in: Journal of Materials Science | Ausgabe 35/2020

Einloggen

Aktivieren Sie unsere intelligente Suche, um passende Fachinhalte oder Patente zu finden.

search-config

KI-gestützte Suche

Aus

Abstract

Photocatalytic antifouling has been proved to be an efficient method to restrain marine biofouling. In this work, a new photocatalyst with superior photocatalytic performance was designed based on first-principle calculation. Two-dimensional (2D) zinc oxide (ZnO) and aluminum nitride (AlN) based on (001) crystal plane were selected to construct the new catalyst, which could effectively adjust their band gap and band edge alignment. However, the stress and strain under lattice distortion would damage their direct band gap characteristics, even affecting their stability. To eliminate these effects, titanium carbide (Ti₃C₂) MXenes was used as substrate to carry 2D-ZnO and 2D-AlN (Ti₃C₂ZnOAlN), in which Ti₃C₂ played as a co-catalyst. The results reveal that the designed composite structure has a low work function and is a type II heterostructure, which can achieve the separation of photo-generated electrons and holes efficiently. The phonon frequency comparison results indicate that participation of Ti₃C₂ greatly improves the dynamic stability of the structure. An asymmetric built-in electric field at the interface further reduces the work function and is considered to be the main reason for the rapid migration of carriers in the direction of the interface. At the same time, the light absorption peaks in the Ti₃C₂ZnOAlN composite structure are red-shifted and produce a high coincidence with the main irradiation intensity of solar flux. The triple interfaces are also helpful to improve the utilization of incident photons in all directions. According to the results of the band edge position and Nernst equation, it can be concluded that the Ti₃C₂ZnOAlN composite material can meet the ROS reaction conditions under any pH environments, so it should be an environmentally adaptable photocatalytic sterilization material for antifouling.

Vorheriger Artikel High-sensitivity fiber-optic humidity sensor based on microfiber overlaid with niobium disulfide

Nächster Artikel High-efficiency CO2 capture and separation over N2 in penta-graphene pores: insights from GCMC and DFT simulations

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

über 102.000 Bücher
über 537 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Finance + Banking
Management + Führung
Marketing + Vertrieb
Maschinenbau + Werkstoffe
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 390 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Maschinenbau + Werkstoffe

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Nur mit Berechtigung zugänglich

Callow ME, Callow JE (2002) Marine biofouling: a sticky problem. Biologist (London, England) 49(1):10–14

Selim MS, Shenashen MA, El-Safty SA, Higazy SA, Selim MM, Isago H, Elmarakbi A (2017) Recent progress in marine foul-release polymeric nanocomposite coatings. Prog Mater Sci 87:1–32. https://doi.org/10.1016/j.pmatsci.2017.02.001CrossRef

Applerot G, Lipovsky A, Dror R, Perkas N, Nitzan Y, Lubart R, Gedanken A (2009) Enhanced antibacterial activity of nanocrystalline ZnO due to increased ROS-mediated cell injury. Adv Func Mater 19(6):842–852. https://doi.org/10.1002/adfm.200801081CrossRef

He Y, Peng G, Jiang Y, Zhao M, Wang X, Chen M, Lin S (2020) Environmental hazard potential of nano-photocatalysts determined by nano-bio interactions and exposure conditions. Small 21(16). https://doi.org/10.1002/smll.201907690

Li QL, Mahendra S, Lyon DY, Brunet L, Liga MV, Li D, Alvarez PJJ (2008) Antimicrobial nanomaterials for water disinfection and microbial control: potential applications and implications. Water Res 42(18):4591–4602. https://doi.org/10.1016/j.watres.2008.08.015CrossRef

Sun H, Yang Z, Pu Y, Dou W, Wang C, Wang W, Hao X, Chen S, Shao Q, Dong M, Wu S, Ding T, Guo Z (2019) Zinc oxide/vanadium pentoxide heterostructures with enhanced day-night antibacterial activities. J Colloid Interface Sci 547:40–49. https://doi.org/10.1016/j.jcis.2019.03.061CrossRef

Kayani ZN, Abbas E, Saddiqe Z, Riaz S, Naseem S (2018) Photocatalytic, antibacterial, optical and magnetic properties of Fe-doped ZnO nano-particles prepared by sol-gel. Mater Sci Semicond Process 88:109–119. https://doi.org/10.1016/j.mssp.2018.08.003CrossRef

Liu H, Li D, Yang X, Li H (2019) Fabrication and characterization of Ag₃PO₄/TiO₂ heterostructure with improved visible-light photocatalytic activity for the degradation of methyl orange and sterilization of E. coli. Mater Technol 34(4):192–203CrossRef

Huang H, Song Y, Li N, Chen D, Xu Q, Li H, He J, Lu J (2019) One-step in situ preparation of N-doped TiO₂@C derived from Ti₃C₂ MXene for enhanced visible-light driven photodegradation. Appl Catal B 251:154–161. https://doi.org/10.1016/j.apcatb.2019.03.066CrossRef

10.

Yang Z, Ma C, Wang W, Zhang M, Hao X, Chen S (2019) Fabrication of Cu₂O-Ag nanocomposites with enhanced durability and bactericidal activity. J Colloid Interface Sci 557:156–167. https://doi.org/10.1016/j.jcis.2019.09.015CrossRef

11.

Ma C, Yang Z, Wang W, Zhang M, Hao X, Zhu S, Chen S (2020) Fabrication of Ag–Cu₂ O/PANI nanocomposites for visible-light photocatalysis triggering super antibacterial activity. J Mater Chem C 8(8):2888–2898CrossRef

12.

Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A (2011) Single-layer MoS₂ transistors. Nat Nanotechnol 6(3):147–150. https://doi.org/10.1038/nnano.2010.279CrossRef

13.

Zeng JH, Jin BB, Wang YF (2009) Facet enhanced photocatalytic effect with uniform single-crystalline zinc oxide nanodisks. Chem Phys Lett 472(1–3):90–95. https://doi.org/10.1016/j.cplett.2009.02.082CrossRef

14.

Sheetz RM, Ponomareva I, Richter E, Andriotis AN, Menon M (2009) Defect-induced optical absorption in the visible range in ZnO nanowires. Phys Rev B 80(19):195314CrossRef

15.

Topsakal M, Cahangirov S, Bekaroglu E, Ciraci S (2009) First-principles study of zinc oxide honeycomb structures. Phys Rev B. https://doi.org/10.1103/PhysRevB.80.235119CrossRef

16.

Wang H, Zhang L, Chen Z, Hu J, Li S, Wang Z, Liu J, Wang X (2014) Semiconductor heterojunction photocatalysts: design, construction, and photocatalytic performances. Chem Soc Rev 43(15):5234–5244. https://doi.org/10.1039/c4cs00126eCrossRef

17.

Low J, Yu J, Jaroniec M, Wageh S, Al-Ghamdi AA (2017) Heterojunction photocatalysts. Adv Mater. https://doi.org/10.1002/adma.201601694CrossRef

18.

Cheng J, Shen Y, Chen K, Wang X, Guo Y, Zhou X, Bai R (2018) Flower-like Bi₂WO6/ZnO composite with excellent photocatalytic capability under visible light irradiation. Chin J Catal 39(4):810–820CrossRef

19.

Wang S, Zhu B, Liu M, Zhang L, Yu J, Zhou M (2019) Direct Z-scheme ZnO/CdS hierarchical photocatalyst for enhanced photocatalytic H2-production activity. Appl Catal B 243:19–26CrossRef

20.

Khanchandani S, Kundu S, Patra A, Ganguli AK (2013) Band gap tuning of ZnO/In₂S₃ core/shell nanorod arrays for enhanced visible-light-driven photocatalysis. J Phys Chem C 117(11):5558–5567. https://doi.org/10.1021/jp310495jCrossRef

21.

Wang W, Zheng Y, Li X, Li Y, Zhao H, Huang L, Yang Z, Zhang X, Li G (2019) 2D AlN layers sandwiched between graphene and Si substrates. Adv Mater. https://doi.org/10.1002/adma.201803448CrossRef

22.

Laleyan DA, Zhao S, Woo SY, Hong Nhung T, Huy Binh L, Szkopek T, Guo H, Botton GA, Mi Z (2017) AIN/h-BN heterostructures for Mg DOPANT-FREE DEEP ULTRAVIOLET PHOTONIcs. Nano Lett 17(6):3738–3743. https://doi.org/10.1021/acs.nanolett.7b01068CrossRef

23.

Brillson LJ, Lu Y (2011) ZnO schottky barriers and ohmic contacts. J Appl Phys. https://doi.org/10.1063/1.3581173CrossRef

24.

Wang S, Ren C, Tian H, Yu J, Sun M (2018) MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study. Phys Chem Chem Phys 20(19):13394–13399. https://doi.org/10.1039/c8cp00808fCrossRef

25.

Wang W, Zhou H, Liu Y, Zhang S, Zhang Y, Wang G, Zhang H, Zhao H (2020) Formation of B N C coordination to stabilize the exposed active nitrogen atoms in g-C₃N₄ for dramatically enhanced photocatalytic ammonia synthesis performance. Small 16:1906880

26.

Zhang H (2015) Ultrathin two-dimensional nanomaterials. ACS Nano 9(10):9451–9469. https://doi.org/10.1021/acsnano.5b05040CrossRef

27.

Zhao Y, Cai Y, Zhang L, Li B, Zhang G, Thong JTL (2019) Thermal transport in 2D semiconductors—considerations for device applications. Adv Func Mater. https://doi.org/10.1002/adfm.201903929CrossRef

28.

Wang C, Zhang G, Huang S, Xie Y, Yan H (2019) The optical properties and plasmonics of anisotropic 2D materials. Adv Opt Mater. https://doi.org/10.1002/adom.201900996CrossRef

29.

Qiao H, Huang Z, Ren X, Liu S, Zhang Y, Qi X, Zhang H (2019) Self-powered photodetectors based on 2D materials. Adv Opt Mater. https://doi.org/10.1002/adom.201900765CrossRef

30.

Naguib M, Mochalin VN, Barsoum MW, Gogotsi Y (2014) 25th anniversary article: MXenes: a new family of two-dimensional materials. Adv Mater 26(7):992–1005. https://doi.org/10.1002/adma.201304138CrossRef

31.

Li R, Zhang L, Shi L, Wang P (2017) MXene Ti₃C₂: an effective 2D light-to-heat conversion material. ACS Nano 11(4):3752–3759. https://doi.org/10.1021/acsnano.6b08415CrossRef

32.

Li Z, Wu Y (2019) 2D early transition metal carbides (MXenes) for catalysis. Small 15(29):e1804736. https://doi.org/10.1002/smll.201804736CrossRef

33.

Moniz SJA, Shevlin SA, Martin DJ, Guo Z-X, Tang J (2015) Visible-light driven heterojunction photocatalysts for water splitting—a critical review. Energy Environ Sci 8(3):731–759. https://doi.org/10.1039/c4ee03271cCrossRef

34.

An X, Wang W, Wang J, Duan H, Shi J, Yu X (2018) The synergetic effects of Ti₃C₂ MXene and Pt as co-catalysts for highly efficient photocatalytic hydrogen evolution over g-C₃N₄. Phys Chem Chem Phys 20(16):11405–11411. https://doi.org/10.1039/c8cp01123kCrossRef

35.

Yang J, Liu X, Cao H, Shi Y, Xie Y, Xiao J (2019) Dendritic BiVO₄ decorated with MnO x co-catalyst as an efficient hierarchical catalyst for photocatalytic ozonation. Front Chem Sci Eng 13(1):185–191CrossRef

36.

Hu C, Huang H, Chen F, Zhang Y, Yu H, Ma T (2019) Coupling piezocatalysis and photocatalysis in Bi₄NbO₈X (X = Cl, Br) polar single crystals. Adv Func Mater 30:1908168CrossRef

37.

Wang S, Chen P, Bai Y, Yun JH, Liu G, Wang L (2018) New BiVO₄ dual photoanodes with enriched oxygen vacancies for efficient solar-driven water splitting. Adv Mater 30(20):1800486CrossRef

38.

Peng C, Yang X, Li Y, Yu H, Wang H, Peng F (2016) Hybrids of two-dimensional Ti₃C₂ and TiO₂ exposing 001 facets toward enhanced photocatalytic activity. ACS Appl Mater Interfaces 8(9):6051–6060. https://doi.org/10.1021/acsami.5b11973CrossRef

39.

Li Y, Yin Z, Ji G, Liang Z, Xue Y, Guo Y, Tian J, Wang X, Cui H (2019) 2D/2D/2D heterojunction of Ti₃C₂ MXene/MoS₂ nanosheets/TiO₂ nanosheets with exposed (001) facets toward enhanced photocatalytic hydrogen production activity. Appl Catal B 246:12–20. https://doi.org/10.1016/j.apcatb.2019.01.051CrossRef

40.

Liu W, Wang Z, Su Y, Li Q, Zhao Z, Geng F (2017) Molecularly stacking manganese dioxide/titanium carbide sheets to produce highly flexible and conductive film electrodes with improved pseudocapacitive performances. Adv Energy Mater 7(22):1602834CrossRef

41.

Wang X, Li H, Li H, Lin S, Ding W, Zhu X, Sheng Z, Wang H, Zhu X, Sun Y (2020) 2D/2D 1T-MoS₂/Ti₃C₂ MXene heterostructure with excellent supercapacitor performance. Adv Func Mater 30:0190302CrossRef

42.

Kresse G, Furthmüller J (1996) Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6(1):15–50CrossRef

43.

Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865CrossRef

44.

Hammer B, Hansen LB, Nørskov JK (1999) Improved adsorption energetics within density-functional theory using revised Perdew–Burke–Ernzerhof functionals. Phys Rev B 59(11):7413CrossRef

45.

Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59(3):1758CrossRef

46.

Maniopoulou A, Davidson ER, Grau-Crespo R, Walsh A, Bush IJ, Catlow CRA, Woodley SM (2012) Introducing k-point parallelism into VASP. Comput Phys Commun 183(8):1696–1701CrossRef

47.

Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132(15):154104CrossRef

48.

Shishkin M, Kresse G (2007) Self-consistent GW calculations for semiconductors and insulators. Phys Rev B 75(23):235102. https://doi.org/10.1103/PhysRevB.75.235102CrossRef

49.

Ramasubramaniam A (2012) Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides. Phys Rev B 86(11):115409. https://doi.org/10.1103/PhysRevB.86.115409CrossRef

50.

Chevrier VL, Ong SP, Armiento R, Chan MKY, Ceder G (2010) Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds. Phys Rev B. https://doi.org/10.1103/PhysRevB.82.075122CrossRef

51.

Jencks WP (1975) Binding energy, specificity, and enzymic catalysis: the circe effect. Adv Enzymol Relat Areas Mol Biol 43:219–410

52.

Sanville E, Kenny SD, Smith R, Henkelman G (2007) Improved grid-based algorithm for Bader charge allocation. J Comput Chem 28(5):899–908CrossRef

53.

Wisitsoraat A, Tuantranont A, Comini E, Sberveglieri G, Wlodarski W (2009) Characterization of n-type and p-type semiconductor gas sensors based on NiOx doped TiO₂ thin films. Thin Solid Films 517(8):2775–2780CrossRef

54.

Wang S, Wang Y, Zang SQ, Lou XW (2020) Hierarchical hollow heterostructures for photocatalytic CO₂ reduction and water splitting. Small Methods 4(1):1900586CrossRef

55.

Li Y, Fu ZY, Su BL (2012) Hierarchically structured porous materials for energy conversion and storage. Adv Func Mater 22(22):4634–4667CrossRef

56.

Anderson RL (1962) Experiments on Ge-GaAs heterojunctions. Solid-State Electron 5(5):341–351CrossRef

57.

Boochani A, Abolhasani MR, Ghoranneviss M, Elahi M (2010) First principles study of half metallic properties of VSb surface and VSb/GaSb (001) interface. Commun Theor Phys 54(1):148–158. https://doi.org/10.1088/0253-6102/54/1/28CrossRef

58.

Sartipi E, Hojabri A, Bouchani A, Shakib MH (2011) First principles study of half-metallic properties at MnSb/GaSb(001) interface. Chin J Chem Phys 24(2):155–161. https://doi.org/10.1088/1674-0068/24/02/155-161CrossRef

59.

Klein A, Korber C, Wachau A, Sauberlich F, Gassenbauer Y, Harvey SP, Proffit DE, Mason TO (2010) Transparent conducting oxides for photovoltaics: manipulation of fermi level, work function and energy band alignment. Materials 3(11):4892–4914CrossRef

60.

Liu D, Every AG, Tománek D (2016) Continuum approach for long-wavelength acoustic phonons in quasi-two-dimensional structures. Phys Rev B. https://doi.org/10.1103/PhysRevB.94.165432CrossRef

61.

The AM 1.5G spectrum was taken from the NREL website: http://rredc.nrel.gov/solar/spectra/am1.5

62.

Saha S, Sinha TP, Mookerjee A (2000) Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO3. Phys Rev B 62(13):8828–8834. https://doi.org/10.1103/physrevb.62.8828CrossRef

63.

Sun Y, Xu B, Shen Q, Hang L, Men D, Zhang T, Li H, Li C, Li Y (2017) Rapid and efficient self-assembly of Au@ ZnO core-shell nanoparticle arrays with an enhanced and tunable plasmonic absorption for photoelectrochemical hydrogen generation. ACS Appl Mater Interfaces 9(37):31897–31906CrossRef

64.

Boochani A, Jamal M, Shahrokhi M, Nourozi B, Gholivand MB, Khodadadi J, Sartipi E, Amiri M, Asshabi M, Yari A (2019) Ti₂VGe heuslerene: theoretical prediction of a novel 2D material. J Mater Chem C 7(43):13559–13572. https://doi.org/10.1039/c9tc03176fCrossRef

65.

Feng H, Wang W, Zhang M, Zhu S, Wang Q, Liu J, Chen S (2020) 2D titanium carbide-based nanocomposites for photocatalytic bacteriostatic applications. Appl Catal B: Environ 266:118609CrossRef

66.

Bratsch SG (1985) A group electronegativity method with Pauling units. J Chem Educ 62(2):101CrossRef

67.

Pearson RG (1986) Absolute electronegativity and hardness correlated with molecular orbital theory. Proc Natl Acad Sci 83(22):8440–8441CrossRef

68.

Feiner A-S, McEvoy A (1994) The nernst equation. J Chem Educ 71(6):493CrossRef

Titel: Design of Ti3C2ZnOAlN ternary nanocomposite for photocatalytic antifouling: a first-principle study
verfasst von: Mutian Zhang
Meng Wang
Lei Zhang
Huimeng Feng
Yi Luo
Jin Yu
Wen Li
Shougang Chen
Publikationsdatum: 11.09.2020
Verlag: Springer US
Erschienen in: Journal of Materials Science / Ausgabe 35/2020
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-020-05241-x

Premium Partner

Marktübersichten

Die im Laufe eines Jahres in der „adhäsion“ veröffentlichten Marktübersichten helfen Anwendern verschiedenster Branchen, sich einen gezielten Überblick über Lieferantenangebote zu verschaffen.

Zur Marktübersicht

Springer Professional

Abstract

Bitte loggen Sie sich ein, um Zugang zu Ihrer Lizenz zu erhalten.

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Springer Professional "Technik"

Weitere Artikel der Ausgabe 35/2020

High-sensitivity fiber-optic humidity sensor based on microfiber overlaid with niobium disulfide

Anisotropic and high thermal conductivity of epoxy composites containing multilayer Ti3C2Tx MXene nanoflakes

Novel visible-light irradiation niobium-doped BiOBr microspheres with enhanced photocatalytic performance

1000 at 1000: relaxor ferroelectrics undergoing accelerated growth

Flexible wire-shaped symmetric supercapacitors with Zn–Co layered double hydroxide nanosheets grown on Ag-coated cotton wire

Porous graphitic carbon sheets with high sulfur loading and dual confinement of polysulfide species for enhanced performance of Li–S batteries

Premium Partner

Marktübersichten