Strategy to utilize amorphous phase of semiconductor toward excellent and reliable photochemical water splitting performance: Roles of interface dipole moment and reaction parallelization
Heechae Choi
Korea Institute of Science & Technology, Center for Computational Science, Seoul, Republic of Korea
Institute of Inorganic Chemistry, University of Cologne, Cologne, Germany
Search for more papers by this authorHyukSu Han
Department of Energy Engineering, Konkuk University, Seoul, Republic of Korea
Search for more papers by this authorSeong-I Moon
Department of Energy Engineering, Hanyang University, Seoul, Republic of Korea
Search for more papers by this authorMinyeong Je
Institute of Inorganic Chemistry, University of Cologne, Cologne, Germany
Search for more papers by this authorSeungwoo Lee
Department of Energy Engineering, Hanyang University, Seoul, Republic of Korea
Search for more papers by this authorJiseok Kwon
Department of Energy Engineering, Hanyang University, Seoul, Republic of Korea
Search for more papers by this authorSeungchul Kim
Korea Institute of Science & Technology, Center for Computational Science, Seoul, Republic of Korea
Search for more papers by this authorKwang-Ryeol Lee
Korea Institute of Science & Technology, Center for Computational Science, Seoul, Republic of Korea
Korea Institute of Science & Technology, Technology Policy Research Institute, Seoul, Republic of Korea
Search for more papers by this authorGhulam Ali
U.S.-Pakistan Center for Advanced Studies in Energy (USPCASE), National University of Science and Technology (NUST), Islamabad, Pakistan
Search for more papers by this authorSanjay Mathur
Institute of Inorganic Chemistry, University of Cologne, Cologne, Germany
Search for more papers by this authorCorresponding Author
Ungyu Paik
Department of Energy Engineering, Hanyang University, Seoul, Republic of Korea
Correspondence
Ungyu Paik, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Shi-Zhang Qiao, School of Chemical Engineering, University of Adelaide, Adelaide, South Australia 5005, Australia.
Email: [email protected]
Taeseup Song, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Shi-Zhang Qiao
School of Chemical Engineering, University of Adelaide, Adelaide, South Australia, Australia
Correspondence
Ungyu Paik, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Shi-Zhang Qiao, School of Chemical Engineering, University of Adelaide, Adelaide, South Australia 5005, Australia.
Email: [email protected]
Taeseup Song, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Taeseup Song
Department of Energy Engineering, Hanyang University, Seoul, Republic of Korea
Correspondence
Ungyu Paik, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Shi-Zhang Qiao, School of Chemical Engineering, University of Adelaide, Adelaide, South Australia 5005, Australia.
Email: [email protected]
Taeseup Song, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Search for more papers by this authorHeechae Choi
Korea Institute of Science & Technology, Center for Computational Science, Seoul, Republic of Korea
Institute of Inorganic Chemistry, University of Cologne, Cologne, Germany
Search for more papers by this authorHyukSu Han
Department of Energy Engineering, Konkuk University, Seoul, Republic of Korea
Search for more papers by this authorSeong-I Moon
Department of Energy Engineering, Hanyang University, Seoul, Republic of Korea
Search for more papers by this authorMinyeong Je
Institute of Inorganic Chemistry, University of Cologne, Cologne, Germany
Search for more papers by this authorSeungwoo Lee
Department of Energy Engineering, Hanyang University, Seoul, Republic of Korea
Search for more papers by this authorJiseok Kwon
Department of Energy Engineering, Hanyang University, Seoul, Republic of Korea
Search for more papers by this authorSeungchul Kim
Korea Institute of Science & Technology, Center for Computational Science, Seoul, Republic of Korea
Search for more papers by this authorKwang-Ryeol Lee
Korea Institute of Science & Technology, Center for Computational Science, Seoul, Republic of Korea
Korea Institute of Science & Technology, Technology Policy Research Institute, Seoul, Republic of Korea
Search for more papers by this authorGhulam Ali
U.S.-Pakistan Center for Advanced Studies in Energy (USPCASE), National University of Science and Technology (NUST), Islamabad, Pakistan
Search for more papers by this authorSanjay Mathur
Institute of Inorganic Chemistry, University of Cologne, Cologne, Germany
Search for more papers by this authorCorresponding Author
Ungyu Paik
Department of Energy Engineering, Hanyang University, Seoul, Republic of Korea
Correspondence
Ungyu Paik, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Shi-Zhang Qiao, School of Chemical Engineering, University of Adelaide, Adelaide, South Australia 5005, Australia.
Email: [email protected]
Taeseup Song, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Shi-Zhang Qiao
School of Chemical Engineering, University of Adelaide, Adelaide, South Australia, Australia
Correspondence
Ungyu Paik, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Shi-Zhang Qiao, School of Chemical Engineering, University of Adelaide, Adelaide, South Australia 5005, Australia.
Email: [email protected]
Taeseup Song, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Taeseup Song
Department of Energy Engineering, Hanyang University, Seoul, Republic of Korea
Correspondence
Ungyu Paik, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Shi-Zhang Qiao, School of Chemical Engineering, University of Adelaide, Adelaide, South Australia 5005, Australia.
Email: [email protected]
Taeseup Song, Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Email: [email protected]
Search for more papers by this authorHeechae Choi and HyukSu Han contributed equally to this work.
Funding information: Deutscher Akademischer Austauschdienst, Grant/Award Number: 57429784; Korea Institute of Energy Technology Evaluation and Planning, Grant/Award Number: 2019281010007A; Korean Institute of Science and Technology Institutional, Grant/Award Number: 2E2613; National Research Foundation of Korea, Grant/Award Number: 2016R1C1B2007299
Summary
The roles of amorphous phases in photochemical water splitting of semiconductors are still in debate, as the effects of the amorphous phase are largely irregular even in a single material. We presumed that the photochemistry of crystal-amorphous mixed semiconductor systems would be governed by the interface characteristics, and conducted a systematic study to understand the origins of the largely varying photochemical reaction of semiconductors having an amorphous phase. First-principles calculations on crystalline anatase and amorphous TiO2 showed that the coexistence of crystalline and amorphous TiO2 and the exposure of the phase boundary are advantageous due to the accelerated charge separation by interface dipole moment and the parallelizable oxygen evolution reaction at the boundary. Our computation-based strategies were demonstrated in our experiments: only the TiO2 nanoparticle and nanotube having partial amorphization on surfaces have highly enhanced photocatalytic water splitting performances (approximately 700%) compared to the pristine and completely amorphized TiO2 systems.
Supporting Information
| Filename | Description |
|---|---|
| er7333-sup-0001-Supinfo.docxWord 2007 document , 2.9 MB | Appendix S1. Supporting information |
Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
REFERENCES
- 1Nomura K, Ohta H, Takagi A, Kamiya T, Hirano M, Hosono H. Room-temperature fabrication of transparent flexible thin-film transistors using amorphous oxide semiconductors. Nature. 2004; 432: 488-492.
- 2Kim J, Sekiya T, Miyokawa N, et al. Conversion of an ultra-wide bandgap amorphous oxide insulator to a semiconductor. NPG Asia Mater. 2017; 9: e359-e359.
- 3Bergmann A, Martinez-Moreno E, Teschner D, et al. Reversible amorphization and the catalytically active state of crystalline Co3O4 during oxygen evolution. Nat Commun. 2015; 6: 8625.
- 4González-Flores D, Sánchez I, Zaharieva I, et al. Heterogeneous water oxidation: surface activity versus amorphization activation in cobalt phosphate catalysts. Angew Chem Int Ed. 2015; 54: 2472-2476.
- 5Kivelson S, Gelatt CD. Effective-mass theory in noncrystalline solids. Phys Rev B. 1979; 19: 5160-5177.
- 6Rechtsman M, Szameit A, Dreisow F, et al. Amorphous photonic lattices: band gaps, effective mass, and suppressed transport. Phys Rev Lett. 2011; 106:193904.
- 7Moore AR. Electron and hole drift mobility in amorphous silicon. Appl Phys Lett. 1977; 31: 762-764.
- 8Liu B, Jiang Y, Wang Y, et al. Influence of dimensionality and crystallization on visible-light hydrogen production of Au@TiO2 core–shell photocatalysts based on localized surface plasmon resonance. Cat Sci Technol. 2018; 8: 1094-1103.
- 9Lamberti A, Chiodoni A, Shahzad N, Bianco S, Quaglio M, Pirri CF. Ultrafast room-temperature crystallization of TiO2 nanotubes exploiting water-vapor treatment. Sci Rep. 2015; 5: 7808.
- 10Chen X, Liu L, Yu PY, Mao SS. Increasing solar absorption for photocatalysis with black hydrogenated titanium dioxide nanocrystals. Science. 2011; 331: 746-750.
- 11Liu Z, Wang G, Chen H-S, Yang P. An amorphous/crystalline g-C3N4 homojunction for visible light photocatalysis reactions with superior activity. Chem Commun. 2018; 54: 4720-4723.
- 12Zhang X, Luo Z, Yu P, et al. Lithiation-induced amorphization of Pd3P2S8 for highly efficient hydrogen evolution. Nat Catal. 2018; 1: 460-468.
- 13Lin J, Ren W, Li A, et al. Crystal–amorphous core–shell structure synergistically enabling TiO2 nanoparticles' remarkable SERS sensitivity for cancer cell imaging. ACS Appl Mater Interfaces. 2020; 12: 4204-4211.
- 14Jourshabani M, Lee B-K. Unmasking the role of an amorphous/amorphous interface and a crystalline/amorphous interface in the transition of charge carriers on the CN/SiO2/WO3 photocatalyst. ACS Appl Mater Interfaces. 2021; 13: 31785-31798.
- 15Yu S, Han B, Lou Y, Liu Z, Qian G, Wang Z. Rational design and fabrication of TiO2 nano heterostructure with multi-junctions for efficient photocatalysis. Int J Hydrogen Energy. 2020; 45: 28640-28650.
- 16Lin Z, Du C, Yan B, et al. Amorphous Fe2O3 for photocatalytic hydrogen evolution. Cat Sci Technol. 2019; 9: 5582-5592.
- 17Lin Z, Du C, Yan B, et al. Two-dimensional amorphous NiO as a plasmonic photocatalyst for solar H 2 evolution. Nat Commun. 2018; 9: 4036.
- 18Yan B, Chen Z, Xu Y. Amorphous and crystalline 2D polymeric carbon nitride nanosheets for photocatalytic hydrogen/oxygen evolution and hydrogen peroxide production. Chem Asian J. 2020; 15: 2329-2340.
- 19Chen G, Takashima M, Ohtani B. Direct amorphous-structure analysis: how are surface/bulk structure and activity of titania photocatalyst particles changed by milling? Chem Lett. 2021; 50: 644-648.
- 20Krylova G, Na C. Photoinduced crystallization and activation of amorphous titanium dioxide. J Phys Chem C. 2015; 119: 12400-12407.
- 21Corsini NRC, Zhang Y, Little WR, et al. Pressure-induced amorphization and a new high density amorphous metallic phase in matrix-free Ge nanoparticles. Nano Lett. 2015; 15: 7334-7340.
- 22Muñoz Ramo D, Bristowe PD. Impact of amorphization on the electronic properties of Zn-Ir-O systems. J Phys Condens Matter. 2016; 28: 345502.
- 23Schneider J, Matsuoka M, Takeuchi M, et al. Understanding TiO2 photocatalysis: mechanisms and materials. Chem Rev. 2014; 114: 9919-9986.
- 24Scanlon DO, Dunnill CW, Buckeridge J, et al. Band alignment of rutile and anatase TiO2. Nat Mater. 2013; 12: 798-801.
- 25Low J, Yu J, Jaroniec M, Wageh S, al-Ghamdi AA. Heterojunction photocatalysts. Adv Mater. 2017; 29:1601694.
- 26Liao B, Najafi E, Li H, Minnich AJ, Zewail AH. Photo-excited hot carrier dynamics in hydrogenated amorphous silicon imaged by 4D electron microscopy. Nat Nanotechnol. 2017; 12: 871-876.
- 27Naldoni A, Allieta M, Santangelo S, et al. Effect of nature and location of defects on bandgap narrowing in black TiO2 nanoparticles. J Am Chem Soc. 2012; 134: 7600-7603.
- 28Liu N, Häublein V, Zhou X, et al. “Black” TiO2 nanotubes formed by high-energy proton implantation show Noble-metal-co-catalyst free photocatalytic H2-evolution. Nano Lett. 2015; 15: 6815-6820.
- 29Chen X, Liu L, Liu Z, et al. Properties of disorder-engineered black titanium dioxide nanoparticles through hydrogenation. Sci Rep. 2013; 3: 1510.
- 30Zhou W, Li W, Wang J-Q, et al. Ordered mesoporous black TiO2 as highly efficient hydrogen evolution photocatalyst. J Am Chem Soc. 2014; 136: 9280-9283.
- 31Gao L, Zhang Q. Effects of amorphous contents and particle size on the photocatalytic properties of TiO2 nanoparticles. Scr Mater. 2001; 44: 1195-1198.
- 32Leshuk T, Parviz R, Everett P, Krishnakumar H, Varin RA, Gu F. Photocatalytic activity of hydrogenated TiO2. ACS Appl Mater Interfaces. 2013; 5: 1892-1895.
- 33Choi H, Moon S-I, Song T, Kim S. Hydrogen-free defects in hydrogenated black TiO2. Phys Chem Chem Phys. 2018; 20: 19871-19876.
- 34Ma M, Zhang K, Li P, Jung MS, Jeong MJ, Park JH. Dual oxygen and tungsten vacancies on a WO3 photoanode for enhanced water oxidation. Angew Chem. 2016; 128: 11998-12002.
10.1002/ange.201605247 Google Scholar
- 35Kim E, Kim S, Choi YM, Park JH, Shin H. Ultrathin hematite on mesoporous WO3 from atomic layer deposition for minimal charge recombination. ACS Sustain Chem Eng. 2020; 8: 11358-11367.
- 36Szkoda M, Trzciński K, Trykowski G, Łapiński M, Lisowska-Oleksiak A. Influence of alkali metal cations on the photoactivity of crystalline and exfoliated amorphous WO3—photointercalation phenomenon. Appl Catal Environ. 2021; 298: 120527.
- 37Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett. 1997; 78: 1396.
- 38Perdew JP, Chevary JA, Vosko SH, et al. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B. 1992; 46: 6671-6687.
- 39Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Phys Rev B. 1993; 47: 558-561.
- 40Monkhorst HJ, Pack JD. Special points for Brillouin-zone integrations. Phys Rev B. 1976; 13: 5188-5192.
- 41Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP. Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+U study. Phys Rev B. 1998; 57: 1505-1509.
- 42Ravel B, Newville M. ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT. J Synchrotron Radiat. 2005; 12: 537-541.
- 43Khan S, Cho H, Kim D, et al. Defect engineering toward strong photocatalysis of Nb-doped anatase TiO2: computational predictions and experimental verifications. Appl Catal Environ. 2017; 206: 520-530.
- 44Choi H, Khan S, Choi J, et al. Synergetic control of band gap and structural transformation for optimizing TiO2 photocatalysts. Appl Catal Environ. 2017; 210: 513-521.
- 45Park KW, Kolpak AM. Mechanism for spontaneous oxygen and hydrogen evolution reactions on CoO nanoparticles. J Mater Chem A. 2019; 7: 6708-6719.
- 46Choi H, Shin D, Yeo BC, et al. Simultaneously controllable doping sites and the activity of a W–N Codoped TiO2 Photocatalyst. ACS Catal. 2016; 6: 2745-2753.
- 47Je M, Sim ES, Woo J, Choi H, Chung YC. Manipulatable interface electric field and charge transfer in a 2D/2D heterojunction photocatalyst via oxygen intercalation. Catalysts. 2020; 10: 469.
- 48Kim S, Ji S, Kim KH, et al. Revisiting surface chemistry in TiO2: A critical role of ionic passivation for pH-independent and anti-corrosive photoelectrochemical water oxidation. Chem Eng J. 2021; 407: 126929.
- 49Kim M, Lee J, Je M, et al. Electric field-driven one-step formation of vertical p–n junction TiO2 nanotubes exhibiting strong photocatalytic hydrogen production. J Mater Chem A. 2021; 9: 2239-2247.
- 50Choi H, Kwon YJ, Paik J, Seol JB, Jeong YK. p-type conductivity of hydrated amorphous V2O5 and its enhanced photocatalytic performance in ZnO/V2O5/rGO. ACS Appl Electron Mater. 2019; 1: 1881-1889.
- 51Kim D, Yeo BC, Shin D, et al. Dissimilar anisotropy of electron versus hole bulk transport in anatase TiO2: implications for photocatalysis. Phys Rev B. 2017; 95:045209.
- 52Hashemi SM, Nefedov IS. Wideband perfect absorption in arrays of tilted carbon nanotubes. Phys Rev B. 2012; 86: 195411.
