Interplay between H 2 O and CO 2 coadsorption and space-charge on Y-doped BaZrO 3 surfaces

Polfus, Jonathan M.; Yang, Jing; Yildiz, Bilge

doi:10.1039/C8TA09491H

Title: Interplay between H ₂ O and CO ₂ coadsorption and space-charge on Y-doped BaZrO ₃ surfaces

Journal Article · Tue Dec 11 00:00:00 EST 2018 · Journal of Materials Chemistry A

DOI:https://doi.org/10.1039/C8TA09491H· OSTI ID:1483702

^[1];

^[2]; Yildiz, Bilge ^[3]

SINTEF Industry, Sustainable Energy Technology, NO-0314 Oslo, Norway, Department of Materials Science and Engineering
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA, Department of Nuclear Science and Engineering

Crucial role of coadsorption, surface defects and subsurface space-charge on the surface chemistry of oxides is demonstrated by first-principles calculations.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1483702

Journal Information:: Journal of Materials Chemistry A, Journal Name: Journal of Materials Chemistry A Vol. 6 Journal Issue: 48; ISSN 2050-7488

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 9 works

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References (31)

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
High Total Proton Conductivity in Large-Grained Yttrium-Doped Barium Zirconate Yamazaki, Yoshihiro; Hernandez-Sanchez, Raul; Haile, Sossina M. Chemistry of Materials, Vol. 21, Issue 13 https://doi.org/10.1021/cm900208w	journal	July 2009
Hybrid HF–DFT modeling of monolayer water adsorption on (001) surface of cubic BaHfO3 and BaZrO3 crystals Bandura, A. V.; Evarestov, R. A.; Kuruch, D. D. Surface Science, Vol. 604, Issue 19-20 https://doi.org/10.1016/j.susc.2010.05.030	journal	September 2010
Effect of CO ₂ Exposure on the Chemical Stability and Mechanical Properties of BaZrO ₃ -Ceramics Sažinas, Rokas; Bernuy-López, Carlos; Einarsrud, Mari-Ann Journal of the American Ceramic Society, Vol. 99, Issue 11 https://doi.org/10.1111/jace.14395	journal	July 2016
Exceptional power density and stability at intermediate temperatures in protonic ceramic fuel cells Choi, Sihyuk; Kucharczyk, Chris J.; Liang, Yangang Nature Energy, Vol. 3, Issue 3 https://doi.org/10.1038/s41560-017-0085-9	journal	February 2018
Competitive Adsorption of NO, NO ₂ , CO ₂ , and H ₂ O on BaO(100): A Quantum Chemical Study Tutuianu, Monica; Inderwildi, Oliver R.; Bessler, Wolfgang G. The Journal of Physical Chemistry B, Vol. 110, Issue 35 https://doi.org/10.1021/jp055268x	journal	September 2006
Highly durable, coking and sulfur tolerant, fuel-flexible protonic ceramic fuel cells Duan, Chuancheng; Kee, Robert J.; Zhu, Huayang Nature, Vol. 557, Issue 7704 https://doi.org/10.1038/s41586-018-0082-6	journal	May 2018
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
Proton segregation and space-charge at the BaZrO3 (0 0 1)/MgO (0 0 1) heterointerface Polfus, Jonathan M.; Norby, Truls; Bredesen, Rune Solid State Ionics, Vol. 297 https://doi.org/10.1016/j.ssi.2016.10.010	journal	December 2016
Oxygen Dissociation Kinetics of Concurrent Heterogeneous Reactions on Metal Oxides Huang, Yi-Lin; Pellegrinelli, Christopher; Wachsman, Eric D. ACS Catalysis, Vol. 7, Issue 9 https://doi.org/10.1021/acscatal.7b01096	journal	August 2017
Surface defect chemistry of Y-substituted and hydrated BaZrO ₃ with subsurface space-charge regions Polfus, Jonathan M.; Bjørheim, Tor S.; Norby, Truls Journal of Materials Chemistry A, Vol. 4, Issue 19 https://doi.org/10.1039/C6TA02067D	journal	January 2016
Readily processed protonic ceramic fuel cells with high performance at low temperatures Duan, C.; Tong, J.; Shang, M. Science, Vol. 349, Issue 6254 https://doi.org/10.1126/science.aab3987	journal	July 2015
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
Surface Chemistry of Perovskite-Type Electrodes During High Temperature CO ₂ Electrolysis Investigated by Operando Photoelectron Spectroscopy Opitz, Alexander K.; Nenning, Andreas; Rameshan, Christoph ACS Applied Materials & Interfaces, Vol. 9, Issue 41 https://doi.org/10.1021/acsami.7b10673	journal	October 2017
Proton conduction at BaO-terminated (001) BaZrO3 surface using density functional theory Kim, Ji-Su; Yang, Jin-Hoon; Kim, Byung-Kook Solid State Ionics, Vol. 275 https://doi.org/10.1016/j.ssi.2015.03.021	journal	July 2015
Chemical stability and proton conductivity of doped BaCeO3–BaZrO3 solid solutions Ryu, Kwang Hyun; Haile, Sossina M. Solid State Ionics, Vol. 125, Issue 1-4 https://doi.org/10.1016/S0167-2738(99)00196-4	journal	October 1999
Effects of the fabrication process on the grain-boundary resistance in BaZr _0.9 Y _0.1 O _3−δ Ricote, S.; Bonanos, N.; Manerbino, A. J. Mater. Chem. A, Vol. 2, Issue 38 https://doi.org/10.1039/C4TA02848A	journal	January 2014
Direct conversion of methane to aromatics in a catalytic co-ionic membrane reactor Morejudo, S. H.; Zanón, R.; Escolástico, S. Science, Vol. 353, Issue 6299 https://doi.org/10.1126/science.aag0274	journal	August 2016
LCAO calculation of water adsorption on (001) surface of Y-doped BaZrO3 Evarestov, R. A.; Bandura, A. V. Solid State Ionics, Vol. 188, Issue 1 https://doi.org/10.1016/j.ssi.2010.09.012	journal	April 2011
Relations between the Concentrations of Imperfections in Crystalline Solids Kröger, F. A.; Vink, H. J. Solid State Physics https://doi.org/10.1016/S0081-1947(08)60135-6	book	January 1956
Ba _0.5 Gd _0.8 La _0.7 Co ₂ O _6-δ Infiltrated in Porous BaZr _0.7 Ce _0.2 Y _0.1 O ₃ Backbones as Electrode Material for Proton Ceramic Electrolytes Strandbakke, Ragnar; Vøllestad, Einar; Robinson, Shay A. Journal of The Electrochemical Society, Vol. 164, Issue 4 https://doi.org/10.1149/2.0141704jes	journal	January 2017
Origin of Overpotential-Dependent Surface Dipole at CeO _{2– x} /Gas Interface During Electrochemical Oxygen Insertion Reactions Feng, Zhuoluo A.; Balaji Gopal, Chirranjeevi; Ye, Xiaofei Chemistry of Materials, Vol. 28, Issue 17 https://doi.org/10.1021/acs.chemmater.6b02427	journal	August 2016
Adsorption of CO ₂ and Facile Carbonate Formation on BaZrO ₃ Surfaces Polfus, Jonathan M.; Yildiz, Bilge; Tuller, Harry L. The Journal of Physical Chemistry C, Vol. 122, Issue 1 https://doi.org/10.1021/acs.jpcc.7b08223	journal	December 2017
A variational approach to surface cation segregation in mixed conducting perovskites Mebane, David S. Computational Materials Science, Vol. 103 https://doi.org/10.1016/j.commatsci.2014.11.025	journal	June 2015
Y-doped BaZrO ₃ as a chemically stable electrolyte for proton-conducting solid oxide electrolysis cells (SOECs) Bi, Lei; Shafi, Shahid P.; Traversa, Enrico Journal of Materials Chemistry A, Vol. 3, Issue 11 https://doi.org/10.1039/C4TA07202B	journal	January 2015
Direct observation of enhanced water and carbon dioxide reactivity on multivalent metal oxides and their composites Huang, Yi-Lin; Pellegrinelli, Christopher; Geller, Aaron Energy & Environmental Science, Vol. 10, Issue 4 https://doi.org/10.1039/C7EE00363C	journal	January 2017
Electrochemical Methane Coupling Using Protonic Conductors Hamakawa, S. Journal of The Electrochemical Society, Vol. 140, Issue 2 https://doi.org/10.1149/1.2221068	journal	January 1993
Thermo-electrochemical production of compressed hydrogen from methane with near-zero energy loss Malerød-Fjeld, Harald; Clark, Daniel; Yuste-Tirados, Irene Nature Energy, Vol. 2, Issue 12 https://doi.org/10.1038/s41560-017-0029-4	journal	November 2017
Competitive Adsorption of CO ₂ and H ₂ O Molecules on the BaO (100) Surface: A First-Principle Study Kwon, Soon-Chul; Lee, Wang-Ro; Lee, Han-Na Bulletin of the Korean Chemical Society, Vol. 32, Issue 3 https://doi.org/10.5012/bkcs.2011.32.3.988	journal	March 2011
Proton conducting alkaline earth zirconates and titanates for high drain electrochemical applications Kreuer, K. D.; Adams, St.; Münch, W. Solid State Ionics, Vol. 145, Issue 1-4 https://doi.org/10.1016/S0167-2738(01)00953-5	journal	December 2001
Aspects of the formation and mobility of protonic charge carriers and the stability of perovskite-type oxides Kreuer, K. D. Solid State Ionics, Vol. 125, Issue 1-4 https://doi.org/10.1016/S0167-2738(99)00188-5	journal	October 1999

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