Defect Genome of Cubic Perovskites for Fuel Cell Applications
Abstract
Heterogeneities such as point defects, inherent to material systems, can profoundly influence material functionalities critical for numerous energy applications. This influence in principle can be identified and quantified through development of large defect data sets which we call the defect genome, employing high-throughput ab initio calculations. However, high-throughput screening of material models with point defects dramatically increases the computational complexity and chemical search space, creating major impediments toward developing a defect genome. In this paper, we overcome these impediments by employing computationally tractable ab initio models driven by highly scalable workflows, to study formation and interaction of various point defects (e.g., O vacancies, H interstitials, and Y substitutional dopant), in over 80 cubic perovskites, for potential proton-conducting ceramic fuel cell (PCFC) applications. The resulting defect data sets identify several promising perovskite compounds that can exhibit high proton conductivity. Furthermore, the data sets also enable us to identify and explain, insightful and novel correlations among defect energies, material identities, and defect-induced local structural distortions. Finally, such defect data sets and resultant correlations are necessary to build statistical machine learning models, which are required to accelerate discovery of new materials.
- Authors:
-
[1];
[3];
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Org.:
- USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1424465
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 121; Journal Issue: 48; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 30 DIRECT ENERGY CONVERSION; high-throughput; materials genome; defect genome; perovskites; point defects; fuel cells; proton conductors; oxides
Citation Formats
Balachandran, Janakiraman, Lin, Lianshan, Anchell, Jonathan S., Bridges, Craig A., and Ganesh, P. Defect Genome of Cubic Perovskites for Fuel Cell Applications. United States: N. p., 2017.
Web. doi:10.1021/acs.jpcc.7b08716.
Balachandran, Janakiraman, Lin, Lianshan, Anchell, Jonathan S., Bridges, Craig A., & Ganesh, P. Defect Genome of Cubic Perovskites for Fuel Cell Applications. United States. https://doi.org/10.1021/acs.jpcc.7b08716
Balachandran, Janakiraman, Lin, Lianshan, Anchell, Jonathan S., Bridges, Craig A., and Ganesh, P. Tue .
"Defect Genome of Cubic Perovskites for Fuel Cell Applications". United States. https://doi.org/10.1021/acs.jpcc.7b08716. https://www.osti.gov/servlets/purl/1424465.
@article{osti_1424465,
title = {Defect Genome of Cubic Perovskites for Fuel Cell Applications},
author = {Balachandran, Janakiraman and Lin, Lianshan and Anchell, Jonathan S. and Bridges, Craig A. and Ganesh, P.},
abstractNote = {Heterogeneities such as point defects, inherent to material systems, can profoundly influence material functionalities critical for numerous energy applications. This influence in principle can be identified and quantified through development of large defect data sets which we call the defect genome, employing high-throughput ab initio calculations. However, high-throughput screening of material models with point defects dramatically increases the computational complexity and chemical search space, creating major impediments toward developing a defect genome. In this paper, we overcome these impediments by employing computationally tractable ab initio models driven by highly scalable workflows, to study formation and interaction of various point defects (e.g., O vacancies, H interstitials, and Y substitutional dopant), in over 80 cubic perovskites, for potential proton-conducting ceramic fuel cell (PCFC) applications. The resulting defect data sets identify several promising perovskite compounds that can exhibit high proton conductivity. Furthermore, the data sets also enable us to identify and explain, insightful and novel correlations among defect energies, material identities, and defect-induced local structural distortions. Finally, such defect data sets and resultant correlations are necessary to build statistical machine learning models, which are required to accelerate discovery of new materials.},
doi = {10.1021/acs.jpcc.7b08716},
journal = {Journal of Physical Chemistry. C},
number = 48,
volume = 121,
place = {United States},
year = {Tue Oct 10 00:00:00 EDT 2017},
month = {Tue Oct 10 00:00:00 EDT 2017}
}
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Works referenced in this record:
The high-throughput highway to computational materials design
journal, February 2013
- Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
- Nature Materials, Vol. 12, Issue 3
Opportunities and challenges for first-principles materials design and applications to Li battery materials
journal, September 2010
- Ceder, Gerbrand
- MRS Bulletin, Vol. 35, Issue 9
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
The AFLOW standard for high-throughput materials science calculations
journal, October 2015
- Calderon, Camilo E.; Plata, Jose J.; Toher, Cormac
- Computational Materials Science, Vol. 108
Genomic materials design: The ferrous frontier
journal, February 2013
- Olson, G. B.
- Acta Materialia, Vol. 61, Issue 3
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013
- Saal, James E.; Kirklin, Scott; Aykol, Muratahan
- JOM, Vol. 65, Issue 11
Large scale computational screening and experimental discovery of novel materials for high temperature CO 2 capture
journal, January 2016
- Dunstan, Matthew T.; Jain, Anubhav; Liu, Wen
- Energy & Environmental Science, Vol. 9, Issue 4
A database to enable discovery and design of piezoelectric materials
journal, September 2015
- de Jong, Maarten; Chen, Wei; Geerlings, Henry
- Scientific Data, Vol. 2, Issue 1
Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases
journal, August 2016
- Perim, Eric; Lee, Dongwoo; Liu, Yanhui
- Nature Communications, Vol. 7, Issue 1
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
journal, February 2012
- Yu, Liping; Zunger, Alex
- Physical Review Letters, Vol. 108, Issue 6
Point Defects in Oxides: Tailoring Materials Through Defect Engineering
journal, August 2011
- Tuller, Harry L.; Bishop, Sean R.
- Annual Review of Materials Research, Vol. 41, Issue 1
First-principles calculations for point defects in solids
journal, March 2014
- Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
- Reviews of Modern Physics, Vol. 86, Issue 1
Rational design of all organic polymer dielectrics
journal, September 2014
- Sharma, Vinit; Wang, Chenchen; Lorenzini, Robert G.
- Nature Communications, Vol. 5, Issue 1
A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds
journal, October 2016
- de Jong, Maarten; Chen, Wei; Notestine, Randy
- Scientific Reports, Vol. 6, Issue 1
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
journal, January 2012
- Rupp, Matthias; Tkatchenko, Alexandre; Müller, Klaus-Robert
- Physical Review Letters, Vol. 108, Issue 5
Interplay between intrinsic defects, doping, and free carrier concentration in SrTiO thin films
journal, May 2012
- Ertekin, Elif; Srinivasan, Varadharajan; Ravichandran, Jayakanth
- Physical Review B, Vol. 85, Issue 19
Electrostatics-based finite-size corrections for first-principles point defect calculations
journal, May 2014
- Kumagai, Yu; Oba, Fumiyasu
- Physical Review B, Vol. 89, Issue 19
High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
journal, July 2016
- Emery, Antoine A.; Saal, James E.; Kirklin, Scott
- Chemistry of Materials, Vol. 28, Issue 16
Effect of acceptor dopants on the proton mobility in : A density functional investigation
journal, August 2007
- Björketun, Mårten E.; Sundell, Per G.; Wahnström, Göran
- Physical Review B, Vol. 76, Issue 5
FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications
journal, May 2015
- Jain, Anubhav; Ong, Shyue Ping; Chen, Wei
- Concurrency and Computation: Practice and Experience, Vol. 27, Issue 17
Lowering the Temperature of Solid Oxide Fuel Cells
journal, November 2011
- Wachsman, E. D.; Lee, K. T.
- Science, Vol. 334, Issue 6058
Oxide-Ion Electrolytes
journal, August 2003
- Goodenough, John B.
- Annual Review of Materials Research, Vol. 33, Issue 1
Proton-Conducting Oxides
journal, August 2003
- Kreuer, K. D.
- Annual Review of Materials Research, Vol. 33, Issue 1, p. 333-359
Towards the Next Generation of Solid Oxide Fuel Cells Operating Below 600 °C with Chemically Stable Proton-Conducting Electrolytes
journal, September 2011
- Fabbri, Emiliana; Bi, Lei; Pergolesi, Daniele
- Advanced Materials, Vol. 24, Issue 2
Oxide-ion and proton conducting electrolyte materials for clean energy applications: structural and mechanistic features
journal, January 2010
- Malavasi, Lorenzo; Fisher, Craig A. J.; Islam, M. Saiful
- Chemical Society Reviews, Vol. 39, Issue 11
Proton trapping in yttrium-doped barium zirconate
journal, May 2013
- Yamazaki, Yoshihiro; Blanc, Frédéric; Okuyama, Yuji
- Nature Materials, Vol. 12, Issue 7
High temperature fuel and steam electrolysis cells using proton conductive solid electrolytes
journal, January 1982
- Iwahara, H.; Uchida, H.; Maeda, N.
- Journal of Power Sources, Vol. 7, Issue 3
Proton and native-ion conductivities in Y2O3 at high temperatures
journal, May 1986
- Norby, T.; Kofstad, P.
- Solid State Ionics, Vol. 20, Issue 3
Proton conducting alkaline earth zirconates and titanates for high drain electrochemical applications
journal, December 2001
- Kreuer, K. D.; Adams, St.; Münch, W.
- Solid State Ionics, Vol. 145, Issue 1-4
Readily processed protonic ceramic fuel cells with high performance at low temperatures
journal, July 2015
- Duan, C.; Tong, J.; Shang, M.
- Science, Vol. 349, Issue 6254
Structure and thermodynamic stability of hydrogen interstitials in BaZrO 3 perovskite oxide from density functional calculations
journal, January 2007
- Björketun, Mårten E.; Sundell, Per G.; Wahnström, Göran
- Faraday Discuss., Vol. 134
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
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
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
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Thermodynamics of doping and vacancy formation in perovskite oxide from density functional calculations
journal, March 2006
- Sundell, Per G.; Björketun, Mårten E.; Wahnström, Göran
- Physical Review B, Vol. 73, Issue 10
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
journal, January 2009
- Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G.
- Physical Review Letters, Vol. 102, Issue 1
A computational framework for automation of point defect calculations
journal, April 2017
- Goyal, Anuj; Gorai, Prashun; Peng, Haowei
- Computational Materials Science, Vol. 130
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008
- Lany, Stephan; Zunger, Alex
- Physical Review B, Vol. 78, Issue 23, Article No. 235104
The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method
journal, February 1985
- Leslie, M.; Gillan, N. J.
- Journal of Physics C: Solid State Physics, Vol. 18, Issue 5
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Screened hybrid density functionals applied to solids
journal, April 2006
- Paier, J.; Marsman, M.; Hummer, K.
- The Journal of Chemical Physics, Vol. 124, Issue 15
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013
- Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav
- Computational Materials Science, Vol. 68
Orthorhombic perovskite CaTiO3 and CdTiO3: structure and space group
journal, September 1987
- Sasaki, S.; Prewitt, C. T.; Bass, J. D.
- Acta Crystallographica Section C Crystal Structure Communications, Vol. 43, Issue 9
Hydration Thermodynamics of the Proton Conducting Oxygen-Deficient Perovskite Series BaTi 1– x M x O 3– x /2 with M = In or Sc
journal, February 2015
- Bjørheim, Tor Svendsen; Rahman, Seikh M. H.; Eriksson, Sten G.
- Inorganic Chemistry, Vol. 54, Issue 6
Proton conductivity of hexagonal and cubic BaTi 1−x Sc x O 3−δ (0.1 ≤ x ≤ 0.8)
journal, January 2014
- Rahman, Seikh M. H.; Norberg, Stefan T.; Knee, Christopher S.
- Dalton Trans., Vol. 43, Issue 40
A New Perovskite Polytype in the High-Pressure Sequence of BaIrO 3
journal, May 2009
- Cheng, Jin-Guang; Alonso, José Antonio; Suard, Emmanuelle
- Journal of the American Chemical Society, Vol. 131, Issue 21
“Stretching” the energy landscape of oxides—Effects on electrocatalysis and diffusion
journal, February 2014
- Yildiz, Bilge
- MRS Bulletin, Vol. 39, Issue 2
The classification of tilted octahedra in perovskites
journal, November 1972
- Glazer, A. M.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 11
Simple ways of determining perovskite structures
journal, November 1975
- Glazer, A. M.
- Acta Crystallographica Section A, Vol. 31, Issue 6
Formability of ABO3 perovskites
journal, June 2004
- Li, Chonghe; Soh, Kitty Chi Kwan; Wu, Ping
- Journal of Alloys and Compounds, Vol. 372, Issue 1-2
Efficient Band Gap Prediction for Solids
journal, November 2010
- Chan, M. K. Y.; Ceder, G.
- Physical Review Letters, Vol. 105, Issue 19
Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional
journal, June 2015
- Gopal, Priya; Fornari, Marco; Curtarolo, Stefano
- Physical Review B, Vol. 91, Issue 24
First principles assessment of perovskite dopants for proton conductors with chemical stability and high conductivity
journal, January 2013
- Kang, Sung Gu; Sholl, David S.
- RSC Advances, Vol. 3, Issue 10
Defect chemistry and proton-dopant association in BaZrO3 and BaPrO3
journal, January 2010
- Stokes, Stephen J.; Islam, M. Saiful
- Journal of Materials Chemistry, Vol. 20, Issue 30
Concentration and transport of protons in oxides
journal, October 1997
- Norby, Truls; Larring, Yngve
- Current Opinion in Solid State and Materials Science, Vol. 2, Issue 5
Characterizing chemical stability and proton conductivity of B-site doped barium hafnate (BaHfO3) and barium stannate (BaSnO3) with first principles modeling
journal, February 2017
- Kang, Sung Gu; Sholl, David S.
- Journal of Alloys and Compounds, Vol. 693
Proton conductivity in perovskite type yttrium doped barium hafnate
journal, December 2004
- Snijkers, Frans M. M.; Buekenhoudt, Anita; Luyten, Jan J.
- Scripta Materialia, Vol. 51, Issue 12
Syntheses, Structures, and Characterization of 5-Layer BaVO3-x (x = 0.2, 0.1, 0.0)
journal, June 1994
- Liu, Guo; Greedan, J. E.
- Journal of Solid State Chemistry, Vol. 110, Issue 2
High-pressure synthesis of BaVO3: A new cubic perovskite
journal, June 2014
- Nishimura, Kousuke; Yamada, Ikuya; Oka, Kengo
- Journal of Physics and Chemistry of Solids, Vol. 75, Issue 6
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Superior electrocatalytic hydrogen evolution at engineered non-stoichiometric two-dimensional transition metal dichalcogenide edges
journal, January 2019
- Hu, Guoxiang; Fung, Victor; Sang, Xiahan
- Journal of Materials Chemistry A, Vol. 7, Issue 31