Reactivity of Perovskites with Water: Role of Hydroxylation in Wetting and Implications for Oxygen Electrocatalysis
Abstract
Oxide materials play an important role in technical applications such as gas sensing and catalysis, where they can react notably with water in vapor or liquid form. We find that the coverage of (*OH) measured at fixed relative humidity trends with the electron donor (basic) character of wetted perovskite oxide surfaces, corresponding to low contact angles when removing a droplet of water. We report for the first time that the affinity toward hydroxylation, coincident with strong adsorption energies calculated for dissociative and molecular adsorption of water, leads to strong H-bonding detrimental to catalysis of the oxygen reduction reaction (ORR). Furthermore, this suggests that hydrophobic oxides with low tendency to hydroxylate may demonstrate improved catalytic activity for the ORR.
- Authors:
-
- Dipartimento di Scienza dei Materiali, Università di Milano-Biocca, Milano 20125, Italy
- Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
- Center for Nanophase Material Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States
- Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1374902
- Alternate Identifier(s):
- OSTI ID: 1235814
- Grant/Contract Number:
- AC02-05CH11231; AC05-00OR22725
- Resource Type:
- Published Article
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Name: Journal of Physical Chemistry. C Journal Volume: 119 Journal Issue: 32; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; oxide catalysis; hydration
Citation Formats
Stoerzinger, Kelsey A., Hong, Wesley T., Azimi, Gisele, Giordano, Livia, Lee, Yueh-Lin, Crumlin, Ethan J., Biegalski, Michael D., Bluhm, Hendrik, Varanasi, Kripa K., and Shao-Horn, Yang. Reactivity of Perovskites with Water: Role of Hydroxylation in Wetting and Implications for Oxygen Electrocatalysis. United States: N. p., 2015.
Web. doi:10.1021/acs.jpcc.5b06621.
Stoerzinger, Kelsey A., Hong, Wesley T., Azimi, Gisele, Giordano, Livia, Lee, Yueh-Lin, Crumlin, Ethan J., Biegalski, Michael D., Bluhm, Hendrik, Varanasi, Kripa K., & Shao-Horn, Yang. Reactivity of Perovskites with Water: Role of Hydroxylation in Wetting and Implications for Oxygen Electrocatalysis. United States. https://doi.org/10.1021/acs.jpcc.5b06621
Stoerzinger, Kelsey A., Hong, Wesley T., Azimi, Gisele, Giordano, Livia, Lee, Yueh-Lin, Crumlin, Ethan J., Biegalski, Michael D., Bluhm, Hendrik, Varanasi, Kripa K., and Shao-Horn, Yang. Thu .
"Reactivity of Perovskites with Water: Role of Hydroxylation in Wetting and Implications for Oxygen Electrocatalysis". United States. https://doi.org/10.1021/acs.jpcc.5b06621.
@article{osti_1374902,
title = {Reactivity of Perovskites with Water: Role of Hydroxylation in Wetting and Implications for Oxygen Electrocatalysis},
author = {Stoerzinger, Kelsey A. and Hong, Wesley T. and Azimi, Gisele and Giordano, Livia and Lee, Yueh-Lin and Crumlin, Ethan J. and Biegalski, Michael D. and Bluhm, Hendrik and Varanasi, Kripa K. and Shao-Horn, Yang},
abstractNote = {Oxide materials play an important role in technical applications such as gas sensing and catalysis, where they can react notably with water in vapor or liquid form. We find that the coverage of (*OH) measured at fixed relative humidity trends with the electron donor (basic) character of wetted perovskite oxide surfaces, corresponding to low contact angles when removing a droplet of water. We report for the first time that the affinity toward hydroxylation, coincident with strong adsorption energies calculated for dissociative and molecular adsorption of water, leads to strong H-bonding detrimental to catalysis of the oxygen reduction reaction (ORR). Furthermore, this suggests that hydrophobic oxides with low tendency to hydroxylate may demonstrate improved catalytic activity for the ORR.},
doi = {10.1021/acs.jpcc.5b06621},
journal = {Journal of Physical Chemistry. C},
number = 32,
volume = 119,
place = {United States},
year = {Thu Jul 30 00:00:00 EDT 2015},
month = {Thu Jul 30 00:00:00 EDT 2015}
}
https://doi.org/10.1021/acs.jpcc.5b06621
Web of Science
Works referenced in this record:
The interaction of water with solid surfaces: Fundamental aspects
journal, October 1987
- Thiel, Patricia A.; Madey, Theodore E.
- Surface Science Reports, Vol. 7, Issue 6-8, p. 211-385
Photoelectron spectroscopy under ambient pressure and temperature conditions
journal, March 2009
- Frank Ogletree, D.; Bluhm, Hendrik; Hebenstreit, Eleonore D.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 601, Issue 1-2
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images
journal, August 2004
- Johnston, Karen; Castell, Martin R.; Paxton, Anthony T.
- Physical Review B, Vol. 70, Issue 8
Oxygen electrocatalysis on (001)-oriented manganese perovskite films: Mn valency and charge transfer at the nanoscale
journal, January 2013
- Stoerzinger, Kelsey A.; Risch, Marcel; Suntivich, Jin
- Energy & Environmental Science, Vol. 6, Issue 5
Acidic properties of binary oxide catalysts I. M�ssbauer spectroscopy and pyridine adsorption for iron supported on silica
journal, September 1986
- Connell, G.
- Journal of Catalysis, Vol. 101, Issue 1
Estimation of the polar parameters of the surface tension of liquids by contact angle measurements on gels
journal, March 1989
- Van Oss, C. J.; Ju, L.; Chaudhury, M. K.
- Journal of Colloid and Interface Science, Vol. 128, Issue 2
Oxide Surface Science
journal, March 2010
- Diebold, Ulrike; Li, Shao-Chun; Schmid, Michael
- Annual Review of Physical Chemistry, Vol. 61, Issue 1
A differentially pumped electrostatic lens system for photoemission studies in the millibar range
journal, November 2002
- Ogletree, D. Frank; Bluhm, Hendrik; Lebedev, Gennadi
- Review of Scientific Instruments, Vol. 73, Issue 11
Photochemistry on TiO2: Mechanisms behind the surface chemistry
journal, June 2009
- Yates, John T.
- Surface Science, Vol. 603, Issue 10-12
The Nature of Water Nucleation Sites on TiO 2 (110) Surfaces Revealed by Ambient Pressure X-ray Photoelectron Spectroscopy
journal, June 2007
- Ketteler, Guido; Yamamoto, Susumu; Bluhm, Hendrik
- The Journal of Physical Chemistry C, Vol. 111, Issue 23
Contact Angles and Their Hysteresis as a Measure of Liquid−Solid Adhesion
journal, May 2004
- Extrand, C. W.
- Langmuir, Vol. 20, Issue 10
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO 3 (110)-(4 × 1)
journal, December 2013
- Wang, Zhiming; Hao, Xianfeng; Gerhold, Stefan
- The Journal of Physical Chemistry C, Vol. 117, Issue 49
X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with the Fe 3 O 4 (001) Surface at Near-Ambient Conditions
journal, February 2013
- Kendelewicz, T.; Kaya, S.; Newberg, J. T.
- The Journal of Physical Chemistry C, Vol. 117, Issue 6
Adsorption of CO2 on the perovskite-type oxide LaCoO3
journal, January 1981
- Tascón, Juan M. D.; Tejuca, Luis G.
- Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 77, Issue 3
The crystallographic and magnetic structures of La1−xBaxMn1−xMexO3 (Me = Mn or Ti)
journal, May 1971
- Elemans, Jacqueline B. A. A.; Van Laar, B.; Van Der Veen, K. R.
- Journal of Solid State Chemistry, Vol. 3, Issue 2
Polar oxide surfaces
journal, July 2000
- Noguera, Claudine
- Journal of Physics: Condensed Matter, Vol. 12, Issue 31
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997
- Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
- Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
The effect of carbonate contaminations on the XPS O 1s band structure in metal oxides
journal, March 1991
- Stoch, J.; Gablankowska-Kukucz, J.
- Surface and Interface Analysis, Vol. 17, Issue 3
The interaction of water with solid surfaces: fundamental aspects revisited
journal, May 2002
- Henderson, M.
- Surface Science Reports, Vol. 46, Issue 1-8
Ambient pressure photoelectron spectroscopy: A new tool for surface science and nanotechnology
journal, April 2008
- Salmeron, M.; Schlogl, R.
- Surface Science Reports, Vol. 63, Issue 4
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Well-Ordered Transition Metal Oxide Layers in Model Catalysis – A Series of Case Studies
journal, December 2012
- Kuhlenbeck, Helmut; Shaikhutdinov, Shamil; Freund, Hans-Joachim
- Chemical Reviews, Vol. 113, Issue 6
Formation of hydroxyl and water layers on MgO films studied with ambient pressure XPS
journal, January 2011
- Newberg, John T.; Starr, David E.; Yamamoto, Susumu
- Surface Science, Vol. 605, Issue 1-2
A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
journal, October 2011
- Suntivich, J.; May, K. J.; Gasteiger, H. A.
- Science, Vol. 334, Issue 6061
Powering the planet with solar fuel
journal, April 2009
- Gray, Harry B.
- Nature Chemistry, Vol. 1, Issue 1
Concepts of Modern Catalysis and Kinetics
book, October 2003
- Chorkendorff, I.; Niemantsverdriet, J. W.
Neutron-diffraction study of the magnetic properties of perovskite-like compounds LaBO3
journal, April 1957
- Koehler, W. C.; Wollan, E. O.
- Journal of Physics and Chemistry of Solids, Vol. 2, Issue 2
Composition, structure, and stability of as a function of oxygen pressure
journal, December 2001
- Reuter, Karsten; Scheffler, Matthias
- Physical Review B, Vol. 65, Issue 3
Contact angle hysteresis on oxygen plasma treated polypropylene surfaces
journal, October 1989
- Morra, M.; Occhiello, E.; Garbassi, F.
- Journal of Colloid and Interface Science, Vol. 132, Issue 2
Effect of Surface Polarity on Water Contact Angle and Interfacial Hydration Structure
journal, August 2007
- Giovambattista, Nicolas; Debenedetti, Pablo G.; Rossky, Peter J.
- The Journal of Physical Chemistry B, Vol. 111, Issue 32
Particulates on pulsed-laser deposited YBaCuO films
journal, January 1996
- Proyer, S.; Stangl, E.; Borz, M.
- Physica C: Superconductivity and its Applications, Vol. 257, Issue 1-2
Investigation of solid/vapor interfaces using ambient pressure X-ray photoelectron spectroscopy
journal, January 2013
- Starr, D. E.; Liu, Z.; Hävecker, M.
- Chemical Society Reviews, Vol. 42, Issue 13
Trends in activity for the water electrolyser reactions on 3d M(Ni,Co,Fe,Mn) hydr(oxy)oxide catalysts
journal, May 2012
- Subbaraman, Ram; Tripkovic, Dusan; Chang, Kee-Chul
- Nature Materials, Vol. 11, Issue 6
A neutron diffraction study of LaCoO3 in the temperature range 4.2 < T < 1248 K
journal, March 1986
- Thornton, G.; Tofield, B. C.; Hewat, A. W.
- Journal of Solid State Chemistry, Vol. 61, Issue 3
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
journal, March 2011
- Man, Isabela C.; Su, Hai‐Yan; Calle‐Vallejo, Federico
- ChemCatChem, Vol. 3, Issue 7
Water Reactivity on the LaCoO 3 (001) Surface: An Ambient Pressure X-ray Photoelectron Spectroscopy Study
journal, August 2014
- Stoerzinger, Kelsey A.; Hong, Wesley T.; Crumlin, Ethan J.
- The Journal of Physical Chemistry C, Vol. 118, Issue 34
Crystallographic studies of perovskite-like compounds. I. Rare earth orthoferrites and YFeO 3 , YCrO 3 , YAlO 3
journal, July 1956
- Geller, S.; Wood, E. A.
- Acta Crystallographica, Vol. 9, Issue 7
Monopolar surfaces
journal, January 1987
- van Oss, C. J.; Chaudhury, M. K.; Good, R. J.
- Advances in Colloid and Interface Science, Vol. 28
Electrolysis of water on oxide surfaces
journal, September 2007
- Rossmeisl, J.; Qu, Z. -W.; Zhu, H.
- Journal of Electroanalytical Chemistry, Vol. 607, Issue 1-2
CHEMISTRY: A Curious Antipathy for Water
journal, December 2008
- Granick, S.; Bae, S. C.
- Science, Vol. 322, Issue 5907
Chemisorption and catalysis on LaMO3 oxides
journal, January 1985
- Kremenić, Gojko; Nieto, José M. L.; Tascón, Juan M. D.
- Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 81, Issue 4
Water Dissociation on Ru(001): An Activated Process
journal, November 2004
- Andersson, K.; Nikitin, A.; Pettersson, L. G. M.
- Physical Review Letters, Vol. 93, Issue 19
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Contact angle, wetting, and adhesion: a critical review
journal, January 1992
- Good, Robert J.
- Journal of Adhesion Science and Technology, Vol. 6, Issue 12, p. 1269-1302
Determination of the concentration of surface hydroxyl groups on metal oxide films by a quantitative XPS method
journal, July 1998
- McCafferty, E.; Wightman, J. P.
- Surface and Interface Analysis, Vol. 26, Issue 8
Hydrophobicity of rare-earth oxide ceramics
journal, January 2013
- Azimi, Gisele; Dhiman, Rajeev; Kwon, Hyuk-Min
- Nature Materials, Vol. 12, Issue 4, p. 315-320
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992
- Perdew, John P.; Chevary, J. A.; Vosko, S. H.
- Physical Review B, Vol. 46, Issue 11
Note: Fixture for characterizing electrochemical devices in-operando in traditional vacuum systems
journal, August 2010
- Whaley, Josh A.; McDaniel, Anthony H.; El Gabaly, Farid
- Review of Scientific Instruments, Vol. 81, Issue 8
The Wetting of Monolayer Films Exposing Ionizable Acids and Bases
journal, March 1994
- Lee, T. Randall; Carey, Robert I.; Biebuyck, Hans A.
- Langmuir, Vol. 10, Issue 3
Localized versus Collective Electrons and Néel Temperatures in Perovskite and Perovskite-Related Structures
journal, December 1967
- Goodenough, John B.
- Physical Review, Vol. 164, Issue 2
Water Adsorption on α-Fe 2 O 3 (0001) at near Ambient Conditions
journal, January 2010
- Yamamoto, Susumu; Kendelewicz, Tom; Newberg, John T.
- The Journal of Physical Chemistry C, Vol. 114, Issue 5
The role of van der Waals forces and hydrogen bonds in “hydrophobic interactions” between biopolymers and low energy surfaces
journal, June 1986
- Van Oss, C. J.; Good, R. J.; Chaudhury, M. K.
- Journal of Colloid and Interface Science, Vol. 111, Issue 2
Prediction of solid oxide fuel cell cathode activity with first-principles descriptors
journal, January 2011
- Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan
- Energy & Environmental Science, Vol. 4, Issue 10
Formation of monolayers by the coadsorption of thiols on gold: variation in the head group, tail group, and solvent
journal, August 1989
- Bain, Colin D.; Evall, Joe; Whitesides, George M.
- Journal of the American Chemical Society, Vol. 111, Issue 18, p. 7155-7164
The stability of ionic crystal surfaces
journal, November 1979
- Tasker, P. W.
- Journal of Physics C: Solid State Physics, Vol. 12, Issue 22
Oxidation energies of transition metal oxides within the framework
journal, May 2006
- Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand
- Physical Review B, Vol. 73, Issue 19
Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries
journal, June 2011
- Suntivich, Jin; Gasteiger, Hubert A.; Yabuuchi, Naoaki
- Nature Chemistry, Vol. 3, Issue 7, p. 546-550
Ab initio energetics of ( , Fe, Co, and Ni) for solid oxide fuel cell cathodes
journal, December 2009
- Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan
- Physical Review B, Vol. 80, Issue 22
Electronic structure and surface reactivity of La1-xSrxCoO3
journal, January 1999
- Flavell, Wendy R.; Thomas, Andrew G.; Hollingworth, Jane
- Faraday Discussions, Vol. 114
Metal Oxide Surfaces and Their Interactions with Aqueous Solutions and Microbial Organisms
journal, January 1999
- Brown, Gordon E.; Henrich, Victor E.; Casey, William H.
- Chemical Reviews, Vol. 99, Issue 1
Characterization of hydroxylated oxide film on iron surfaces and its acid-base properties using XPS
journal, December 1992
- Kurbatov, G.; Darque-Ceretti, E.; Aucouturier, M.
- Surface and Interface Analysis, Vol. 18, Issue 12
Acidic and basic properties of hydroxylated metal oxide surfaces
journal, January 1971
- Boehm, H. P.
- Discussions of the Faraday Society, Vol. 52
Surface protonation and electrochemical activity of oxides in aqueous solution
journal, March 1990
- Goodenough, John B.; Manoharan, R.; Paranthaman, M.
- Journal of the American Chemical Society, Vol. 112, Issue 6