This content will become publicly available on Fri Oct 18 00:00:00 EDT 2024
Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO4(010)/FeOOH Photoanodes
Abstract
Photoanodes used in a water-splitting photoelectrochemical cell are almost always paired with an oxygen evolution catalyst (OEC) to efficiently utilize photon-generated holes for water oxidation because the surfaces of photoanodes are typically not catalytic for the water oxidation reaction. Suppressing electron–hole recombination at the photoanode/OEC interface is critical for the OEC to maximally utilize the holes reaching the interface for water oxidation. Here, in order to explicitly demonstrate and investigate how the detailed features of the photoanode/OEC interface affect interfacial charge transfer and photocurrent generation for water oxidation, we prepared two BiVO4(010)/FeOOH photoanodes with different Bi:V ratios at the outermost layer of the BiVO4 interface (close to stoichiometric vs Bi-rich) while keeping all other factors in the bulk BiVO4 and FeOOH layers identical. The resulting two photoanodes show striking differences in the photocurrent onset potential and photocurrent density for water oxidation. The ambient pressure X-ray photoelectron spectroscopy results show that these two BiVO4(010)/FeOOH photoanodes show drastically different Fe2+:Fe3+ ratios in FeOOH both in the dark and under illumination with water, demonstrating the immense impact of the interfacial composition and structure on interfacial charge transfer. Using computational studies, we reveal the effect of the surface Bi:V ratio on the hydration ofmore »
- Authors:
-
- Univ. of Wisconsin, Madison, WI (United States)
- Univ. of Chicago, IL (United States)
- Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
- Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN); Stony Brook Univ., NY (United States)
- Univ. of Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Science Foundation (NSF)
- OSTI Identifier:
- 2229631
- Report Number(s):
- BNL-225057-2023-JAAM
Journal ID: ISSN 0002-7863
- Grant/Contract Number:
- SC0012704; CHE-2054986
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the American Chemical Society
- Additional Journal Information:
- Journal Volume: 145; Journal Issue: 43; Journal ID: ISSN 0002-7863
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; deposition; interfaces; layers; photonics; x-ray photoelectron spectroscopy
Citation Formats
Hilbrands, Adam M., Zhang, Shenli, Zhou, Chenyu, Melani, Giacomo, Wi, Dae Han, Lee, Dongho, Xi, Zhaoyi, Head, Ashley R., Liu, Mingzhao, Galli, Giulia, and Choi, Kyoung-Shin. Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO4(010)/FeOOH Photoanodes. United States: N. p., 2023.
Web. doi:10.1021/jacs.3c07722.
Hilbrands, Adam M., Zhang, Shenli, Zhou, Chenyu, Melani, Giacomo, Wi, Dae Han, Lee, Dongho, Xi, Zhaoyi, Head, Ashley R., Liu, Mingzhao, Galli, Giulia, & Choi, Kyoung-Shin. Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO4(010)/FeOOH Photoanodes. United States. https://doi.org/10.1021/jacs.3c07722
Hilbrands, Adam M., Zhang, Shenli, Zhou, Chenyu, Melani, Giacomo, Wi, Dae Han, Lee, Dongho, Xi, Zhaoyi, Head, Ashley R., Liu, Mingzhao, Galli, Giulia, and Choi, Kyoung-Shin. Wed .
"Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO4(010)/FeOOH Photoanodes". United States. https://doi.org/10.1021/jacs.3c07722.
@article{osti_2229631,
title = {Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO4(010)/FeOOH Photoanodes},
author = {Hilbrands, Adam M. and Zhang, Shenli and Zhou, Chenyu and Melani, Giacomo and Wi, Dae Han and Lee, Dongho and Xi, Zhaoyi and Head, Ashley R. and Liu, Mingzhao and Galli, Giulia and Choi, Kyoung-Shin},
abstractNote = {Photoanodes used in a water-splitting photoelectrochemical cell are almost always paired with an oxygen evolution catalyst (OEC) to efficiently utilize photon-generated holes for water oxidation because the surfaces of photoanodes are typically not catalytic for the water oxidation reaction. Suppressing electron–hole recombination at the photoanode/OEC interface is critical for the OEC to maximally utilize the holes reaching the interface for water oxidation. Here, in order to explicitly demonstrate and investigate how the detailed features of the photoanode/OEC interface affect interfacial charge transfer and photocurrent generation for water oxidation, we prepared two BiVO4(010)/FeOOH photoanodes with different Bi:V ratios at the outermost layer of the BiVO4 interface (close to stoichiometric vs Bi-rich) while keeping all other factors in the bulk BiVO4 and FeOOH layers identical. The resulting two photoanodes show striking differences in the photocurrent onset potential and photocurrent density for water oxidation. The ambient pressure X-ray photoelectron spectroscopy results show that these two BiVO4(010)/FeOOH photoanodes show drastically different Fe2+:Fe3+ ratios in FeOOH both in the dark and under illumination with water, demonstrating the immense impact of the interfacial composition and structure on interfacial charge transfer. Using computational studies, we reveal the effect of the surface Bi:V ratio on the hydration of the BiVO4 surface and bonding with the FeOOH layer, which in turn affect the band alignments between BiVO4 and FeOOH. These results explain the atomic origin of the experimentally observed differences in electron and hole transfer and solar water oxidation performance of the two photoanodes having different interfacial compositions.},
doi = {10.1021/jacs.3c07722},
journal = {Journal of the American Chemical Society},
number = 43,
volume = 145,
place = {United States},
year = {Wed Oct 18 00:00:00 EDT 2023},
month = {Wed Oct 18 00:00:00 EDT 2023}
}
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
The Role of Surface Oxygen Vacancies in BiVO 4
journal, March 2020
- Wang, Wennie; Strohbeen, Patrick James; Lee, Dongho
- Chemistry of Materials, Vol. 32, Issue 7
Electron transport in pure and substituted iron oxyhydroxides by small-polaron migration
journal, June 2014
- Alexandrov, Vitaly; Rosso, Kevin M.
- The Journal of Chemical Physics, Vol. 140, Issue 23
A consistent method for quantitative XPS peak analysis of thin oxide films on clean polycrystalline iron surfaces
journal, September 1997
- Lin, Tien-Chih; Seshadri, Gayatri; Kelber, Jeffry A.
- Applied Surface Science, Vol. 119, Issue 1-2
Which phase of iron oxyhydroxides (FeOOH) is more competent in overall water splitting as a photocatalyst, goethite, akaganeite or lepidocrocite? A DFT-based investigation
journal, November 2019
- Huang, Zhenxiong; Han, Fengshuang; Li, Mingtao
- Computational Materials Science, Vol. 169
Band offsets and dielectric properties of the amorphous Si 3 N 4 /Si(100) interface: A first-principles study
journal, June 2013
- Anh Pham, T.; Li, Tianshu; Nguyen, Huy-Viet
- Applied Physics Letters, Vol. 102, Issue 24
Antiferromagnetism of $\gamma$ FeOOH: a Mossbauer effect study
journal, November 1969
- Johnson, C. E.
- Journal of Physics C: Solid State Physics, Vol. 2, Issue 11
Geometric and electronic structures of interfaces
journal, March 2001
- Yamasaki, Takahiro; Kaneta, Chioko; Uchiyama, Toshihiro
- Physical Review B, Vol. 63, Issue 11
Surface composition analysis by low-energy ion scattering
journal, March 2007
- Brongersma, H.; Draxler, M.; Deridder, M.
- Surface Science Reports, Vol. 62, Issue 3
Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
journal, October 2019
- Lu, Jun-Bo; Cantu, David C.; Nguyen, Manh-Thuong
- Journal of Chemical Theory and Computation, Vol. 15, Issue 11
Progress in bismuth vanadate photoanodes for use in solar water oxidation
journal, January 2013
- Park, Yiseul; McDonald, Kenneth J.; Choi, Kyoung-Shin
- Chem. Soc. Rev., Vol. 42, Issue 6, p. 2321-2337
Pressure-induced structural and electronic transitions in FeOOH from first principles
journal, November 2009
- Otte, Katrin; Pentcheva, Rossitza; Schmahl, Wolfgang W.
- Physical Review B, Vol. 80, Issue 20
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Theoretical study of band offsets at semiconductor interfaces
journal, May 1987
- Van de Walle, Chris G.; Martin, Richard M.
- Physical Review B, Vol. 35, Issue 15
Photoelectrochemistry: Applications to Solar Energy Conversion
journal, October 1978
- Nozik, A. J.
- Annual Review of Physical Chemistry, Vol. 29, Issue 1
Methods for Electrochemical Synthesis and Photoelectrochemical Characterization for Photoelectrodes
journal, November 2016
- Govindaraju, Gokul V.; Wheeler, Garrett P.; Lee, Dongho
- Chemistry of Materials, Vol. 29, Issue 1
Anomalous Conductivity Tailored by Domain-Boundary Transport in Crystalline Bismuth Vanadate Photoanodes
journal, February 2018
- Zhang, Wenrui; Yan, Danhua; Li, Jun
- Chemistry of Materials, Vol. 30, Issue 5
The impact of surface composition on the interfacial energetics and photoelectrochemical properties of BiVO4
journal, February 2021
- Lee, Dongho; Wang, Wennie; Zhou, Chenyu
- Nature Energy, Vol. 6, Issue 3
Modeling the iron oxides and oxyhydroxides for the prediction of environmentally sensitive phase transformations
journal, March 2011
- Guo, Haibo; Barnard, Amanda S.
- Physical Review B, Vol. 83, Issue 9
Photoactivity of Transparent Nanocrystalline Fe 2 O 3 Electrodes Prepared via Anodic Electrodeposition
journal, August 2009
- Spray, Ryan L.; Choi, Kyoung-Shin
- Chemistry of Materials, Vol. 21, Issue 15
Fe (Oxy)hydroxide Oxygen Evolution Reaction Electrocatalysis: Intrinsic Activity and the Roles of Electrical Conductivity, Substrate, and Dissolution
journal, November 2015
- Zou, Shihui; Burke, Michaela S.; Kast, Matthew G.
- Chemistry of Materials, Vol. 27, Issue 23
Enhancing long-term photostability of BiVO4 photoanodes for solar water splitting by tuning electrolyte composition
journal, December 2017
- Lee, Dong Ki; Choi, Kyoung-Shin
- Nature Energy, Vol. 3, Issue 1
Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013
- Hamann, D. R.
- Physical Review B, Vol. 88, Issue 8
Nanoporous BiVO4 Photoanodes with Dual-Layer Oxygen Evolution Catalysts for Solar Water Splitting
journal, February 2014
- Kim, Tae Woo; Choi, Kyoung-Shin
- Science, Vol. 343, Issue 6174, p. 990-994
Efficient and Stable Photo-Oxidation of Water by a Bismuth Vanadate Photoanode Coupled with an Iron Oxyhydroxide Oxygen Evolution Catalyst
journal, January 2012
- Seabold, Jason A.; Choi, Kyoung-Shin
- Journal of the American Chemical Society, Vol. 134, Issue 4, p. 2186-2192
Solar Water Splitting Cells
journal, November 2010
- Walter, Michael G.; Warren, Emily L.; McKone, James R.
- Chemical Reviews, Vol. 110, Issue 11, p. 6446-6473
Water Molecule Adsorption Properties on the BiVO 4 (100) Surface
journal, May 2006
- Oshikiri, Mitsutake; Boero, Mauro
- The Journal of Physical Chemistry B, Vol. 110, Issue 18
A new electrochemical synthesis route for a BiOI electrode and its conversion to a highly efficient porous BiVO4 photoanode for solar water oxidation
journal, January 2012
- McDonald, Kenneth J.; Choi, Kyoung-Shin
- Energy & Environmental Science, Vol. 5, Issue 9, p. 8553-8557
Optimization algorithm for the generation of ONCV pseudopotentials
journal, November 2015
- Schlipf, Martin; Gygi, François
- Computer Physics Communications, Vol. 196
Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- Physical Review Letters, Vol. 115, Issue 3
Influence of Excess Charge on Water Adsorption on the BiVO4(010) Surface
journal, September 2022
- Wang, Wennie; Favaro, Marco; Chen, Emily
- Journal of the American Chemical Society, Vol. 144, Issue 37
pH-Dependent Surface Chemistry from First Principles: Application to the BiVO 4 (010)–Water Interface
journal, March 2018
- Ambrosio, Francesco; Wiktor, Julia; Pasquarello, Alfredo
- ACS Applied Materials & Interfaces, Vol. 10, Issue 12
Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Cr, Mn, Fe, Co and Ni
journal, January 2011
- Biesinger, Mark C.; Payne, Brad P.; Grosvenor, Andrew P.
- Applied Surface Science, Vol. 257, Issue 7, p. 2717-2730
Low energy ion scattering (LEIS). A practical introduction to its theory, instrumentation, and applications
journal, January 2016
- Cushman, Cody V.; Brüner, Philipp; Zakel, Julia
- Anal. Methods, Vol. 8, Issue 17
Linear response approach to the calculation of the effective interaction parameters in the method
journal, January 2005
- Cococcioni, Matteo; de Gironcoli, Stefano
- Physical Review B, Vol. 71, Issue 3
Matching crystal structures atom-to-atom
journal, February 2020
- Therrien, Félix; Graf, Peter; Stevanović, Vladan
- The Journal of Chemical Physics, Vol. 152, Issue 7