Theoretical Investigation of H2 Oxidation on the Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface Under Anodic Solid Oxide Fuel Cell Conditions

Suthirakum, Suwit; Ammal, Salai Cheettu; Munoz-Garcia, A B; Xiao, Guoliang; Chen, Fanglin; zur Loye, H. C.; Carter, Emily A; Heyden, Andreas

doi:10.1021/ja502629j

Title: Theoretical Investigation of H2 Oxidation on the Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface Under Anodic Solid Oxide Fuel Cell Conditions

Journal Article · Wed Jun 11 00:00:00 EDT 2014 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/ja502629j· OSTI ID:1162047

Suthirakum, Suwit; Ammal, Salai Cheettu; Munoz-Garcia, A B; Xiao, Guoliang; Chen, Fanglin; zur Loye, H. C.; Carter, Emily A; Heyden, Andreas

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Heterogeneous Functional Materials Center (HeteroFoaM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0001061

OSTI ID:: 1162047

Journal Information:: Journal of the American Chemical Society, Related Information: HeteroFoaM partners with University of South Carolina (lead); University of California, Santa Barbara; University of Connecticut; Georgia Institute of Technology; Princeton University; Rochester Institute of Technology; Savannah River National Laboratory; University of South Carolina; University of Utah

Country of Publication:: United States

Language:: English

References (48)

Advanced anodes for high-temperature fuel cells Atkinson, A.; Barnett, S.; Gorte, R. J. Nature Materials, Vol. 3, Issue 1 https://doi.org/10.1038/nmat1040	journal	January 2004
Solid oxide fuel cell technology?features and applications Minh, N. Solid State Ionics, Vol. 174, Issue 1-4 https://doi.org/10.1016/j.ssi.2004.07.042	journal	October 2004
Ceramic Fuel Cells Minh, Nguyen Q. Journal of the American Ceramic Society, Vol. 76, Issue 3 https://doi.org/10.1111/j.1151-2916.1993.tb03645.x	journal	March 1993
Solid Oxide Fuel Cells: Technology Status Singh, Prabhakar; Minh, Nguyen Q. International Journal of Applied Ceramic Technology, Vol. 1, Issue 1 https://doi.org/10.1111/j.1744-7402.2004.tb00149.x	journal	January 2004
Redox Cycling of Ni-Based Solid Oxide Fuel Cell Anodes: A Review Sarantaridis, D.; Atkinson, A. Fuel Cells, Vol. 7, Issue 3 https://doi.org/10.1002/fuce.200600028	journal	June 2007
Characterization of Ni-YSZ Anode Degradation for Substrate-Type Solid Oxide Fuel Cells Iwata, Tomoo Journal of The Electrochemical Society, Vol. 143, Issue 5 https://doi.org/10.1149/1.1836673	journal	January 1996
Wettability and interfacial reactions in the systems and Ni/Ti-TiO2/YSZ Tsoga, A.; Naoumidis, A.; Nikolopoulos, P. Acta Materialia, Vol. 44, Issue 9 https://doi.org/10.1016/1359-6454(96)00019-5	journal	September 1996
Nickel coarsening in annealed Ni/8YSZ anode substrates for solid oxide fuel cells Simwonis, D. Solid State Ionics, Vol. 132, Issue 3-4 https://doi.org/10.1016/S0167-2738(00)00650-0	journal	July 2000
Electrochemical properties of Ni–YSZ cermet in solid oxide fuel cells Effect of current collecting Guillodo, M. Solid State Ionics, Vol. 127, Issue 1-2 https://doi.org/10.1016/S0167-2738(99)00254-4	journal	January 2000
Improving the stability of direct-methane solid oxide fuel cells using anode barrier layers Lin, Yuanbo; Zhan, Zhongliang; Barnett, Scott A. Journal of Power Sources, Vol. 158, Issue 2 https://doi.org/10.1016/j.jpowsour.2005.09.060	journal	August 2006
Ni modified ceramic anodes for direct-methane solid oxide fuel cells Xiao, Guoliang; Chen, Fanglin Electrochemistry Communications, Vol. 13, Issue 1 https://doi.org/10.1016/j.elecom.2010.11.012	journal	January 2011
Unveiling Structure–Property Relationships in Sr ₂ Fe _1.5 Mo _0.5 O _6−δ , an Electrode Material for Symmetric Solid Oxide Fuel Cells Muñoz-García, Ana B.; Bugaris, Daniel E.; Pavone, Michele Journal of the American Chemical Society, Vol. 134, Issue 15 https://doi.org/10.1021/ja300831k	journal	April 2012
Oxide ion transport in Sr2Fe1.5Mo0.5O6−δ, a mixed ion-electron conductor: new insights from first principles modeling Muñoz-García, Ana B.; Pavone, Michele; Ritzmann, Andrew M. Physical Chemistry Chemical Physics, Vol. 15, Issue 17 https://doi.org/10.1039/c3cp50995h	journal	January 2013
Synthesis and characterization of Mo-doped SrFeO3−δ as cathode materials for solid oxide fuel cells Xiao, Guoliang; Liu, Qiang; Wang, Siwei Journal of Power Sources, Vol. 202 https://doi.org/10.1016/j.jpowsour.2011.11.021	journal	March 2012
Sr2Fe1+xMo1-xO6- as Anode Materials for Solid Oxide Fuel Cells Xiao, G.; Liu, Q.; Nuansaeng, S. ECS Transactions, Vol. 45, Issue 1 https://doi.org/10.1149/1.3701327	journal	April 2012
A Novel Electrode Material for Symmetrical SOFCs Liu, Qiang; Dong, Xihui; Xiao, Guoliang Advanced Materials, Vol. 22, Issue 48, p. 5478-5482 https://doi.org/10.1002/adma.201001044	journal	October 2010
Structural transition and atomic ordering in the non-stoichiometric double perovskite Sr2FexMo2−xO6 Liu, G. Y.; Rao, G. H.; Feng, X. M. Journal of Alloys and Compounds, Vol. 353, Issue 1-2 https://doi.org/10.1016/S0925-8388(02)01316-6	journal	April 2003
Investigation of the high-temperature redox chemistry of Sr ₂ Fe _1.5 Mo _0.5 O _6−δ via in situ neutron diffraction Bugaris, Daniel E.; Hodges, Jason P.; Huq, Ashfia J. Mater. Chem. A, Vol. 2, Issue 11 https://doi.org/10.1039/C3TA14913G	journal	January 2014
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
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
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
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
Effect of Antisite Defects on the Formation of Oxygen Vacancies in Sr ₂ FeMoO ₆ : Implications for Ion and Electron Transport Muñoz-García, Ana B.; Pavone, Michele; Carter, Emily A. Chemistry of Materials, Vol. 23, Issue 20 https://doi.org/10.1021/cm201799c	journal	October 2011
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method Heyden, Andreas; Bell, Alexis T.; Keil, Frerich J. The Journal of Chemical Physics, Vol. 123, Issue 22 https://doi.org/10.1063/1.2104507	journal	December 2005
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 111, Issue 15 https://doi.org/10.1063/1.480097	journal	October 1999
Comparison of methods for finding saddle points without knowledge of the final states Olsen, R. A.; Kroes, G. J.; Henkelman, G. The Journal of Chemical Physics, Vol. 121, Issue 20 https://doi.org/10.1063/1.1809574	journal	November 2004
Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates Stegelmann, Carsten; Andreasen, Anders; Campbell, Charles T. Journal of the American Chemical Society, Vol. 131, Issue 37 https://doi.org/10.1021/ja9065199	journal	September 2009
Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates Stegelmann, Carsten; Andreasen, Anders; Campbell, Charles T. Journal of the American Chemical Society, Vol. 131, Issue 23 https://doi.org/10.1021/ja9000097	journal	June 2009
Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study Ammal, Salai Cheettu; Heyden, Andreas The Journal of Chemical Physics, Vol. 133, Issue 16 https://doi.org/10.1063/1.3497037	journal	October 2010
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode Nørskov, J. K.; Rossmeisl, J.; Logadottir, A. The Journal of Physical Chemistry B, Vol. 108, Issue 46 https://doi.org/10.1021/jp047349j	journal	November 2004
Strong Chemical Interactions Between Au and Off-Stoichiometric Defects on TiO ₂ as a Possible Source of Chemical Activity of Nanosized Au Supported on the Oxide Laursen, Siris; Linic, Suljo The Journal of Physical Chemistry C, Vol. 113, Issue 16 https://doi.org/10.1021/jp810603u	journal	March 2009
Geometric and electronic characteristics of active sites on TiO2-supported Au nano-catalysts: insights from first principles Laursen, Siris; Linic, Suljo Physical Chemistry Chemical Physics, Vol. 11, Issue 46 https://doi.org/10.1039/b912641d	journal	January 2009
$CO$ oxidation at $Pd (100)$ : A first-principles constrained thermodynamics study Rogal, Jutta; Reuter, Karsten; Scheffler, Matthias Physical Review B, Vol. 75, Issue 20 https://doi.org/10.1103/PhysRevB.75.205433	journal	May 2007
Recent anode advances in solid oxide fuel cells Sun, Chunwen; Stimming, Ulrich Journal of Power Sources, Vol. 171, Issue 2 https://doi.org/10.1016/j.jpowsour.2007.06.086	journal	September 2007
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
Sr2Fe1.5Mo0.5O6 as Cathodes for Intermediate-Temperature Solid Oxide Fuel Cells with La0.8Sr0.2Ga0.87Mg0.13O3 Electrolyte Xiao, Guoliang; Liu, Qiang; Zhao, Fei Journal of The Electrochemical Society, Vol. 158, Issue 5 https://doi.org/10.1149/1.3556085	journal	January 2011
Cathode materials for solid oxide fuel cells: a review Sun, Chunwen; Hui, Rob; Roller, Justin Journal of Solid State Electrochemistry, Vol. 14, Issue 7 https://doi.org/10.1007/s10008-009-0932-0	journal	October 2009
A rapid analytical assessment tool for three dimensional electrode microstructural networks with geometric sensitivity Nelson, George J.; Nakajo, Arata; Cassenti, Brice N. Journal of Power Sources, Vol. 246 https://doi.org/10.1016/j.jpowsour.2013.07.009	journal	January 2014
First-Principles Analysis of the Activity of Transition and Noble Metals in the Direct Utilization of Hydrocarbon Fuels at Solid Oxide Fuel Cell Operating Conditions Ingram, David B.; Linic, Suljo Journal of The Electrochemical Society, Vol. 156, Issue 12 https://doi.org/10.1149/1.3240101	journal	January 2009
First-Principles Investigations of Electrochemical Oxidation of Hydrogen at Solid Oxide Fuel Cell Operating Conditions Mukherjee, Joydeep; Linic, Suljo Journal of The Electrochemical Society, Vol. 154, Issue 9 https://doi.org/10.1149/1.2752983	journal	January 2007
Correction to “Nature of Pt _n /TiO ₂ (110) Interface under Water-Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study” Ammal, Salai Cheettu; Heyden, Andreas The Journal of Physical Chemistry C, Vol. 116, Issue 1 https://doi.org/10.1021/jp211501p	journal	December 2011
Nature of Pt _n /TiO ₂ (110) Interface under Water-Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study Ammal, Salai Cheettu; Heyden, Andreas The Journal of Physical Chemistry C, Vol. 115, Issue 39 https://doi.org/10.1021/jp2058723	journal	September 2011
Nature of Pt _n /CeO ₂ (111) Surface under Water–Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study Aranifard, Sara; Ammal, Salai Cheettu; Heyden, Andreas The Journal of Physical Chemistry C, Vol. 116, Issue 16 https://doi.org/10.1021/jp300515b	journal	April 2012
Combined DFT and Microkinetic Modeling Study of Hydrogen Oxidation at the Ni/YSZ Anode of Solid Oxide Fuel Cells Ammal, Salai Cheettu; Heyden, Andreas The Journal of Physical Chemistry Letters, Vol. 3, Issue 19 https://doi.org/10.1021/jz301132b	journal	September 2012
The Electronic Structure and Chemical Properties of a Ni/CeO ₂ Anode in a Solid Oxide Fuel Cell: A DFT + U Study Shishkin, M.; Ziegler, T. The Journal of Physical Chemistry C, Vol. 114, Issue 49 https://doi.org/10.1021/jp105316p	journal	November 2010

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Three-Dimensional Heteroatom-Doped Nanocarbon for Metal-Free Oxygen Reduction Electrocatalysis: A Review Xiong, Dongbin; Li, Xifei; Fan, Linlin Catalysts, Vol. 8, Issue 8 https://doi.org/10.3390/catal8080301	journal	July 2018
A Multiscale Model for Electrochemical Reactions in LSCF Based Solid Oxide Cells Ma, Linjian; Priya, Pikee; Aluru, N. R. Journal of The Electrochemical Society, Vol. 165, Issue 14 https://doi.org/10.1149/2.0921814jes	journal	January 2018
Nanometric Fe-Substituted ZrO ₂ on Carbon Black as PGM-Free ORR Catalyst for PEMFCs Madkikar, Pankaj; Menga, Davide; Harzer, Gregor S. Journal of The Electrochemical Society, Vol. 166, Issue 7 https://doi.org/10.1149/2.0041907jes	journal	January 2019
Perovskite Oxyfluoride Electrode Enabling Direct Electrolyzing Carbon Dioxide with Excellent Electrochemical Performances Li, Yihang; Li, Yong; Wan, Yanhong Advanced Energy Materials, Vol. 9, Issue 3 https://doi.org/10.1002/aenm.201803156	journal	November 2018
A novel fuel electrode enabling direct CO ₂ electrolysis with excellent and stable cell performance Li, Yihang; Hu, Bobing; Xia, Changrong J. Mater. Chem. A, Vol. 5, Issue 39 https://doi.org/10.1039/c7ta05750d	journal	January 2017
Sr ₂ Fe _1.4 Mn _0.1 Mo _0.5 O _6−δ perovskite cathode for highly efficient CO ₂ electrolysis Jiang, Yunan; Yang, Yi; Xia, Changrong Journal of Materials Chemistry A, Vol. 7, Issue 40 https://doi.org/10.1039/c9ta07689a	journal	January 2019
Oxygen vacancy formation and migration in double perovskite Sr ₂ CrMoO ₆ : a first-principles study Zhao, Shuai; Gao, Liguo; Lan, Chunfeng RSC Advances, Vol. 6, Issue 49 https://doi.org/10.1039/c6ra05581h	journal	January 2016
First principles analysis of oxygen vacancy formation and migration in Sr ₂ BMoO ₆ (B = Mg, Co, Ni) Zhao, Shuai; Gao, Liguo; Lan, Chunfeng RSC Advances, Vol. 6, Issue 38 https://doi.org/10.1039/c6ra02297a	journal	January 2016
Nanometric Fe-Substituted ZrO₂ on Carbon Black as PGM-Free ORR Catalyst for PEMFCs Madkikar, Pankaj; Menga, Davide; Harzer, Gregor S. Electrochemical Society https://doi.org/10.5445/ir/1000092727	text	January 2019

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