Unravelling the water oxidation mechanism on NaTaO3-based photocatalysts

Ding, Qian; Liu, Yang; Chen, Tao; Wang, Xiaoyu; Feng, Zhaochi; Wang, Xiuli; Dupuis, Michel; Li, Can

doi:10.1039/c9ta14235e

Unravelling the water oxidation mechanism on NaTaO₃-based photocatalysts

Journal Article · Thu Mar 12 00:00:00 EDT 2020 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c9ta14235e· OSTI ID:1778119

^[1]; ^[2]; Chen, Tao ^[3]; ^[4]; ^[5]; ^[5]; ^[4]; ^[5]

Chinese Academy of Sciences (CAS), Dailan (China); University of Chinese Academy of Sciences, Beijing (China); Department of Chemical and Biological Engineering
Chinese Academy of Sciences (CAS), Dailan (China); University of Chinese Academy of Sciences, Beijing (China)
Chinese Academy of Sciences (CAS), Dailan (China); Dalian Ocean University (China)
State Univ. of New York (SUNY), Buffalo, NY (United States)
Chinese Academy of Sciences (CAS), Dailan (China)

Understanding the detailed kinetics and mechanisms of water oxidation is crucial because water oxidation is the bottleneck reaction in overall water splitting. In this work, we investigated photocatalytic water oxidation on NaTaO₃-based photocatalysts. With in situ FT-IR spectroscopy, two new water oxidation intermediates with IR absorption peaks centered at 1058 and 935 cm^–1 were observed and assigned to Ta(VI)=O and Ta(O₂) peroxo species, respectively. With H₂¹⁸O as the reactant and NaTa¹⁶O₃ as the photocatalyst, both ¹⁶O¹⁸O and ¹⁸O₂ were evolved continuously from overall water splitting as analyzed by mass spectroscopy (MS), demonstrating that the lattice O atoms in NaTaO₃-based photocatalysts participate in the formation of O₂ during the reaction. DFT results are consistent with the formation of Ta=O, ¹⁶O¹⁸O and ¹⁸O¹⁸O intermediates and products, while predicting that several water oxidation pathways are thermodynamically accessible for water oxidation on NaTaO₃. Based on these observations, we propose a three-step two-site mechanism for photocatalytic water oxidation on NaTaO₃-based photocatalysts in which lattice oxygen plays a key role. The elucidation of the present mechanism should help in broadly understanding water oxidation on semiconductor-based photocatalysts.

View Accepted Manuscript (DOE)

Research Organization:: State Univ. of New York (SUNY), Buffalo, NY (United States)

Sponsoring Organization:: Ministry of Science and Technology of China; National Natural Science Foundation of China (NSFC); Natural Science Foundation of Liaoning Province; USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0019086

OSTI ID:: 1778119

Alternate ID(s):: OSTI ID: 1606607
OSTI ID: 1778160

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 14 Vol. 8; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (61)

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces Man, Isabela C.; Su, Hai‐Yan; Calle‐Vallejo, Federico ChemCatChem, Vol. 3, Issue 7 https://doi.org/10.1002/cctc.201000397	journal	March 2011
Catalyst Transformation during NO+NH3Reaction over Vanadium Oxide Usingin SituFTIR Emission Spectroscopy Sullivan, D. H.; Harold, M. P.; Conner, W. C. Journal of Catalysis, Vol. 178, Issue 1 https://doi.org/10.1006/jcat.1998.2124	journal	August 1998
On the Structure of the Active Site of Ti-Silicalite in Reactions with Hydrogen Peroxide: A Vibrational and Computational Study Tozzola, G.; Mantegazza, M. A.; Ranghino, G. Journal of Catalysis, Vol. 179, Issue 1 https://doi.org/10.1006/jcat.1998.2205	journal	October 1998
TiO2-Photocatalyzed Epoxidation of 1-Decene by H2O2 under Visible Light Ohno, Teruhisa; Masaki, Yuji; Hirayama, Seiko Journal of Catalysis, Vol. 204, Issue 1 https://doi.org/10.1006/jcat.2001.3384	journal	November 2001
Oxygen evolution on Ru and RuO2 electrodes studied using isotope labelling and on-line mass spectrometry Wohlfahrt-Mehrens, M.; Heitbaum, J. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 237, Issue 2 https://doi.org/10.1016/0022-0728(87)85237-3	journal	November 1987
Resonance raman studies of oxygen binding in Cobalt(III)—salen complexes Nour, E. M.; Hester, R. E. Journal of Molecular Structure, Vol. 62 https://doi.org/10.1016/0022-2860(80)85224-0	journal	February 1980
Surface dioxygen adducts on MgO-CoO solid solutions: Analogy with cobalt-based homogeneous oxygen carriers Zecchina, A.; Spoto, G.; Coluccia, S. Journal of Molecular Catalysis, Vol. 14, Issue 3 https://doi.org/10.1016/0304-5102(82)80095-3	journal	March 1982
Effect of lanthanide-doping into NaTaO3 photocatalysts for efficient water splitting Kudo, Akihiko; Kato, Hideki Chemical Physics Letters, Vol. 331, Issue 5-6 https://doi.org/10.1016/S0009-2614(00)01220-3	journal	December 2000
First-principles study of the electronic structure of NaTaO3 Wang, Y. X.; Zhong, W. L.; Wang, C. L. Solid State Communications, Vol. 120, Issue 4 https://doi.org/10.1016/S0038-1098(01)00353-2	journal	October 2001
Selected perovskite oxides: Characterization, preparation and photocatalytic properties—A review Grabowska, Ewelina Applied Catalysis B: Environmental, Vol. 186 https://doi.org/10.1016/j.apcatb.2015.12.035	journal	June 2016
Data mining in photocatalytic water splitting over perovskites literature for higher hydrogen production Can, Elif; Yildirim, Ramazan Applied Catalysis B: Environmental, Vol. 242 https://doi.org/10.1016/j.apcatb.2018.09.104	journal	March 2019
Light-driven water oxidation for solar fuels Young, Karin J.; Martini, Lauren A.; Milot, Rebecca L. Coordination Chemistry Reviews, Vol. 256, Issue 21-22 https://doi.org/10.1016/j.ccr.2012.03.031	journal	November 2012
Investigation of the oxygen evolution reaction on Ti/IrO2 electrodes using isotope labelling and on-line mass spectrometry Fierro, Stéphane; Nagel, Tina; Baltruschat, Helmut Electrochemistry Communications, Vol. 9, Issue 8 https://doi.org/10.1016/j.elecom.2007.05.008	journal	August 2007
Electrolysis of water on oxide surfaces Rossmeisl, J.; Qu, Z. -W.; Zhu, H. Journal of Electroanalytical Chemistry, Vol. 607, Issue 1-2 https://doi.org/10.1016/j.jelechem.2006.11.008	journal	September 2007
First-principles calculations of the electronic structure and optical properties of K1−xNaxTaO3 (x=0, 0.25, 0.5, 0.75, 1) Zhao, Na; Wang, Yue-Hua; Wang, Qing-Xi Journal of Solid State Chemistry, Vol. 194 https://doi.org/10.1016/j.jssc.2012.07.041	journal	October 2012
Efficient Strategy for Enhancement of Visible Light Photocatalytic Activity of NaTaO ₃ by a Significant Extent Modak, Brindaban; Modak, Pampa; Ghosh, Swapan K. The Journal of Physical Chemistry C, Vol. 121, Issue 24 https://doi.org/10.1021/acs.jpcc.7b01173	journal	June 2017
Combining High Photocatalytic Activity and Stability via Subsurface Defects in TiO ₂ Liu, Yan; Zhu, Qing; Li, Xiyu The Journal of Physical Chemistry C, Vol. 122, Issue 30 https://doi.org/10.1021/acs.jpcc.8b04037	journal	March 2018
A Fundamental Relationship between Reaction Mechanism and Stability in Metal Oxide Catalysts for Oxygen Evolution Rong, Xi; Parolin, Jules; Kolpak, Alexie M. ACS Catalysis, Vol. 6, Issue 2 https://doi.org/10.1021/acscatal.5b02432	journal	January 2016
The Artificial Leaf Nocera, Daniel G. Accounts of Chemical Research, Vol. 45, Issue 5 https://doi.org/10.1021/ar2003013	journal	January 2012
Molecular Water Oxidation Mechanisms Followed by Transition Metals: State of the Art Sala, Xavier; Maji, Somnath; Bofill, Roger Accounts of Chemical Research, Vol. 47, Issue 2 https://doi.org/10.1021/ar400169p	journal	December 2013
High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials Setyawan, Wahyu; Gaume, Romain M.; Lam, Stephanie ACS Combinatorial Science, Vol. 13, Issue 4 https://doi.org/10.1021/co200012w	journal	June 2011
Artificial Photosynthesis: Molecular Systems for Catalytic Water Oxidation Kärkäs, Markus D.; Verho, Oscar; Johnston, Eric V. Chemical Reviews, Vol. 114, Issue 24 https://doi.org/10.1021/cr400572f	journal	October 2014
Synthetic Water-Oxidation Catalysts for Artificial Photosynthetic Water Oxidation ^† Rüttinger, Wolfgang; Dismukes, G. Charles Chemical Reviews, Vol. 97, Issue 1 https://doi.org/10.1021/cr950201z	journal	February 1997
Mechanism and Activity of Water Oxidation on Selected Surfaces of Pure and Fe-Doped NiO _x Li, Ye-Fei; Selloni, Annabella ACS Catalysis, Vol. 4, Issue 4 https://doi.org/10.1021/cs401245q	journal	March 2014
Infrared and resonance Raman spectra of molecular oxygen adducts of [N,N'-ethylenebis(acetylacetoniminato)]cobalt(II) Urban, Marek W.; Nonaka, Yasuomi.; Nakamoto, Kazuo. Inorganic Chemistry, Vol. 21, Issue 3 https://doi.org/10.1021/ic00133a035	journal	March 1982
Characterization of binuclear .mu.-peroxo and .mu.-superoxo cobalt(III) amine complexes from Raman spectroscopy Barraclough, Colin G.; Lawrance, Geoffrey A.; Lay, Peter A. Inorganic Chemistry, Vol. 17, Issue 12 https://doi.org/10.1021/ic50190a001	journal	December 1978
Infrared spectroscopic study of oxygen species in vanadium pentoxide with reference to its activity in catalytic oxidation Kera, Yoshiya; Hirota, Kozo The Journal of Physical Chemistry, Vol. 73, Issue 11 https://doi.org/10.1021/j100845a070	journal	November 1969
Photochemical and FT-IR Probing of the Active Site of Hydrogen Peroxide in Ti Silicalite Sieve Lin, Wenyong; Frei, Heinz Journal of the American Chemical Society, Vol. 124, Issue 31 https://doi.org/10.1021/ja012477w	journal	August 2002
Highly Efficient Water Splitting into H ₂ and O ₂ over Lanthanum-Doped NaTaO ₃ Photocatalysts with High Crystallinity and Surface Nanostructure Kato, Hideki; Asakura, Kiyotaka; Kudo, Akihiko Journal of the American Chemical Society, Vol. 125, Issue 10 https://doi.org/10.1021/ja027751g	journal	March 2003
In Situ FTIR Studies of Primary Intermediates of Photocatalytic Reactions on Nanocrystalline TiO ₂ Films in Contact with Aqueous Solutions Nakamura, Ryuhei; Imanishi, Akihito; Murakoshi, Kei Journal of the American Chemical Society, Vol. 125, Issue 24 https://doi.org/10.1021/ja029503q	journal	June 2003
Primary Intermediates of Oxygen Photoevolution Reaction on TiO ₂ (Rutile) Particles, Revealed by in Situ FTIR Absorption and Photoluminescence Measurements Nakamura, Ryuhei; Nakato, Yoshihiro Journal of the American Chemical Society, Vol. 126, Issue 4 https://doi.org/10.1021/ja0388764	journal	February 2004
Direct Detection of Oxygen Intermediates in the Non-Heme Fe Enzyme Taurine/α-Ketoglutarate Dioxygenase Proshlyakov, Denis A.; Henshaw, Timothy F.; Monterosso, Greta R. Journal of the American Chemical Society, Vol. 126, Issue 4 https://doi.org/10.1021/ja039113j	journal	February 2004
Adsorption of Water on Reconstructed Rutile TiO ₂ (011)-(2×1): TiO Double Bonds and Surface Reactivity Di Valentin, Cristiana; Tilocca, Antonio; Selloni, Annabella Journal of the American Chemical Society, Vol. 127, Issue 27 https://doi.org/10.1021/ja0511624	journal	July 2005
Reaction Intermediates in the Photoreduction of Oxygen Molecules at the (101) TiO ₂ (Anatase) Surface Mattioli, Giuseppe; Filippone, Francesco; Amore Bonapasta, Aldo Journal of the American Chemical Society, Vol. 128, Issue 42 https://doi.org/10.1021/ja062145x	journal	October 2006
Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings Li, Ye-Fei; Liu, Zhi-Pan; Liu, LuLu Journal of the American Chemical Society, Vol. 132, Issue 37 https://doi.org/10.1021/ja105340b	journal	September 2010
Resonance Raman, Optical Spectroscopic, and EPR Characterization of the Higher Oxidation States of the Water Oxidation Catalyst, cis , cis -[(bpy) ₂ Ru(OH ₂ )] ₂ O ⁴⁺ Yamada, Hiroshi; Hurst, James K. Journal of the American Chemical Society, Vol. 122, Issue 22 https://doi.org/10.1021/ja993914y	journal	June 2000
Rate-Limiting O–O Bond Formation Pathways for Water Oxidation on Hematite Photoanode Zhang, Yuchao; Zhang, Hongna; Liu, Anan Journal of the American Chemical Society, Vol. 140, Issue 9 https://doi.org/10.1021/jacs.7b10979	journal	February 2018
Oxidation and Photo-Oxidation of Water on TiO ₂ Surface Valdés, Á.; Qu, Z. -W.; Kroes, G. -J. The Journal of Physical Chemistry C, Vol. 112, Issue 26 https://doi.org/10.1021/jp711929d	journal	June 2008
IR Spectroscopic Study of H ₂ O ₂ , HDO ₂ , and D ₂ O ₂ Isolated in Ar, Kr, and Xe Matrices Pettersson, Mika; Tuominen, Susanna; Räsänen, Markku The Journal of Physical Chemistry A, Vol. 101, Issue 6 https://doi.org/10.1021/jp962946u	journal	February 1997
Infrared Spectroscopy of the TiO ₂ /Aqueous Solution Interface Connor, Paul A.; Dobson, Kevin D.; McQuillan, A. James Langmuir, Vol. 15, Issue 7 https://doi.org/10.1021/la980855d	journal	March 1999
Direct splitting of water under visible light irradiation with an oxide semiconductor photocatalyst Zou, Zhigang; Ye, Jinhua; Sayama, Kazuhiro Nature, Vol. 414, Issue 6864 https://doi.org/10.1038/414625a	journal	December 2001
Time-resolved observations of water oxidation intermediates on a cobalt oxide nanoparticle catalyst Zhang, Miao; de Respinis, Moreno; Frei, Heinz Nature Chemistry, Vol. 6, Issue 4 https://doi.org/10.1038/nchem.1874	journal	February 2014
Detecting the oxyl radical of photocatalytic water oxidation at an n-SrTiO3/aqueous interface through its subsurface vibration Herlihy, David M.; Waegele, Matthias M.; Chen, Xihan Nature Chemistry, Vol. 8, Issue 6 https://doi.org/10.1038/nchem.2497	journal	April 2016
Determination of photoelectrochemical water oxidation intermediates on haematite electrode surfaces using operando infrared spectroscopy Zandi, Omid; Hamann, Thomas W. Nature Chemistry, Vol. 8, Issue 8 https://doi.org/10.1038/nchem.2557	journal	July 2016
Activating lattice oxygen redox reactions in metal oxides to catalyse oxygen evolution Grimaud, Alexis; Diaz-Morales, Oscar; Han, Binghong Nature Chemistry, Vol. 9, Issue 5 https://doi.org/10.1038/nchem.2695	journal	January 2017
Water electrolysis on La1−xSrxCoO3−δ perovskite electrocatalysts Mefford, J. Tyler; Rong, Xi; Abakumov, Artem M. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11053	journal	March 2016
Direct oxygen isotope effect identifies the rate-determining step of electrocatalytic OER at an oxidic surface Haschke, Sandra; Mader, Michael; Schlicht, Stefanie Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07031-1	journal	November 2018
Water oxidation on a mononuclear manganese heterogeneous catalyst Guan, Jingqi; Duan, Zhiyao; Zhang, Fuxiang Nature Catalysis, Vol. 1, Issue 11 https://doi.org/10.1038/s41929-018-0158-6	journal	October 2018
Photosynthetic energy conversion: natural and artificial Barber, James Chem. Soc. Rev., Vol. 38, Issue 1 https://doi.org/10.1039/B802262N	journal	January 2009
Water oxidation catalysis on reconstructed NaTaO ₃ (001) surfaces Ouhbi, Hassan; Aschauer, Ulrich Journal of Materials Chemistry A, Vol. 7, Issue 28 https://doi.org/10.1039/C9TA04001C	journal	January 2019
713. The stretching frequencies of metal–oxygen double bonds Barraclough, C. G.; Lewis, J.; Nyholm, R. S. J. Chem. Soc., Vol. 0, Issue 0 https://doi.org/10.1039/JR9590003552	journal	January 1959
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Dipole correction for surface supercell calculations Bengtsson, Lennart Physical Review B, Vol. 59, Issue 19 https://doi.org/10.1103/PhysRevB.59.12301	journal	May 1999
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Oxidation energies of transition metal oxides within the GGA + U framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
In Situ Formation of an Oxygen-Evolving Catalyst in Neutral Water Containing Phosphate and Co²⁺ Kanan, M. W.; Nocera, D. G. Science, Vol. 321, Issue 5892, p. 1072-1075 https://doi.org/10.1126/science.1162018	journal	August 2008
A highly active and stable IrO _x /SrIrO ₃ catalyst for the oxygen evolution reaction Seitz, Linsey C.; Dickens, Colin F.; Nishio, Kazunori Science, Vol. 353, Issue 6303 https://doi.org/10.1126/science.aaf5050	journal	September 2016
Raman and Infrared Spectra of μ-O ₂ Dicobalt(III) Complexes Shibahara, Takashi; Mori, Masayasu Bulletin of the Chemical Society of Japan, Vol. 51, Issue 5 https://doi.org/10.1246/bcsj.51.1374	journal	May 1978

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