High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
Abstract
The use of hydrogen as fuel is a promising avenue to aid in the reduction of greenhouse effect gases released in the atmosphere. In this work, we present a high-throughput density functional theory (HT-DFT) study of 5,329 cubic and distorted perovskite ABO3 compounds to screen for thermodynamically favorable two-step thermochemical water splitting (TWS) materials. From a data set of more than 11,000 calculations, we screened materials based on the following: (a) thermodynamic stability and (b) oxygen vacancy formation energy that allow favorable TWS. From our screening strategy, we identify 139 materials as potential new candidates for TWS application. Several of these compounds, such as CeCoO3 and BiVO3, have not been experimentally explored yet for TWS and present promising avenues for further research. We show that taking into consideration all phases present in the A–B–O ternary phase, as opposed to only calculating the formation energy of a compound, is crucial to assess correctly the stability of a compound as it reduces the number of potential candidates from 5,329 to 383. Finally, our large data set of compounds containing stabilites, oxidation states, and ionic sizes allowed us to revisit the structural maps for perovskites by showing stable and unstable compounds simultaneously.
- Authors:
-
- Northwestern Univ., Evanston, IL (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1388303
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 28; Journal Issue: 16; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 08 HYDROGEN; energy storage (including batteries and capacitors); charge transport; materials and chemistry by design; synthesis (novel materials)
Citation Formats
Emery, Antoine A., Saal, James E., Kirklin, Scott, Hegde, Vinay I., and Wolverton, Chris. High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications. United States: N. p., 2016.
Web. doi:10.1021/acs.chemmater.6b01182.
Emery, Antoine A., Saal, James E., Kirklin, Scott, Hegde, Vinay I., & Wolverton, Chris. High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications. United States. https://doi.org/10.1021/acs.chemmater.6b01182
Emery, Antoine A., Saal, James E., Kirklin, Scott, Hegde, Vinay I., and Wolverton, Chris. Thu .
"High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications". United States. https://doi.org/10.1021/acs.chemmater.6b01182. https://www.osti.gov/servlets/purl/1388303.
@article{osti_1388303,
title = {High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications},
author = {Emery, Antoine A. and Saal, James E. and Kirklin, Scott and Hegde, Vinay I. and Wolverton, Chris},
abstractNote = {The use of hydrogen as fuel is a promising avenue to aid in the reduction of greenhouse effect gases released in the atmosphere. In this work, we present a high-throughput density functional theory (HT-DFT) study of 5,329 cubic and distorted perovskite ABO3 compounds to screen for thermodynamically favorable two-step thermochemical water splitting (TWS) materials. From a data set of more than 11,000 calculations, we screened materials based on the following: (a) thermodynamic stability and (b) oxygen vacancy formation energy that allow favorable TWS. From our screening strategy, we identify 139 materials as potential new candidates for TWS application. Several of these compounds, such as CeCoO3 and BiVO3, have not been experimentally explored yet for TWS and present promising avenues for further research. We show that taking into consideration all phases present in the A–B–O ternary phase, as opposed to only calculating the formation energy of a compound, is crucial to assess correctly the stability of a compound as it reduces the number of potential candidates from 5,329 to 383. Finally, our large data set of compounds containing stabilites, oxidation states, and ionic sizes allowed us to revisit the structural maps for perovskites by showing stable and unstable compounds simultaneously.},
doi = {10.1021/acs.chemmater.6b01182},
journal = {Chemistry of Materials},
number = 16,
volume = 28,
place = {United States},
year = {Thu Jul 07 00:00:00 EDT 2016},
month = {Thu Jul 07 00:00:00 EDT 2016}
}
Web of Science
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
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
journal, October 2006
- Greeley, Jeff; Jaramillo, Thomas F.; Bonde, Jacob
- Nature Materials, Vol. 5, Issue 11, p. 909-913
Structural phase transitions of the metal oxide perovskites SrTiO , LaAlO , and LaTiO studied with a screened hybrid functional
journal, January 2013
- El-Mellouhi, Fedwa; Brothers, Edward N.; Lucero, Melissa J.
- Physical Review B, Vol. 87, Issue 3
Low-Energy Polymeric Phases of Alanates
journal, March 2013
- Huan, Tran Doan; Amsler, Maximilian; Marques, Miguel A. L.
- Physical Review Letters, Vol. 110, Issue 13
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976
- Shannon, R. D.
- Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
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
Fast vacancy-mediated oxygen ion incorporation across the ceria–gas electrochemical interface
journal, July 2014
- Feng, Zhuoluo A.; El Gabaly, Farid; Ye, Xiaofei
- Nature Communications, Vol. 5, Issue 1
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
Fuel cell systems and system modeling and analysis perspectives for fuel cell development
journal, June 2002
- von Spakovsky, M. R.; Olsommer, B.
- Energy Conversion and Management, Vol. 43, Issue 9-12
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
journal, May 2002
- Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn
- Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3
Solid oxide fuel cells for stationary, mobile, and military applications
journal, December 2002
- Singhal, S.
- Solid State Ionics, Vol. 152-153
Predicting Crystal Structures with Data Mining of Quantum Calculations
journal, September 2003
- Curtarolo, Stefano; Morgan, Dane; Persson, Kristin
- Physical Review Letters, Vol. 91, Issue 13
Materials-Related Aspects of Thermochemical Water and Carbon Dioxide Splitting: A Review
journal, October 2012
- Roeb, Martin; Neises, Martina; Monnerie, Nathalie
- Materials, Vol. 5, Issue 11, p. 2015-2054
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012
- Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen
- Physical Review B, Vol. 85, Issue 11
Syngas production by simultaneous splitting of H2O and CO 2 via ceria redox reactions in a high-temperature solar reactor
journal, January 2012
- Furler, Philipp; Scheffe, Jonathan R.; Steinfeld, Aldo
- Energy Environ. Sci., Vol. 5, Issue 3
High-temperature solar chemistry for converting solar heat to chemical fuels
journal, January 2003
- Kodama, T.
- Progress in Energy and Combustion Science, Vol. 29, Issue 6
Prediction of Formability in Perovskite-Type Oxides~!2008-08-05~!2008-10-08~!2008-12-05~!
journal, December 2008
- Kumar, A.; Verma, A. S.; Bhardwaj, S. R.
- The Open Applied Physics Journal, Vol. 1, Issue 1
Nonstoichiometry and defect structure of the perovskite-type oxides La1−xSrxFeO3−°
journal, July 1985
- Mizusaki, Junichiro; Yoshihiro, Masafumi; Yamauchi, Shigeru
- Journal of Solid State Chemistry, Vol. 58, Issue 2
Oxygen vacancy formation energy in Pd-doped ceria: A DFT+U study
journal, August 2007
- Yang, Zongxian; Luo, Gaixia; Lu, Zhansheng
- The Journal of Chemical Physics, Vol. 127, Issue 7
New cubic perovskites for one- and two-photon water splitting using the computational materials repository
journal, January 2012
- Castelli, Ivano E.; Landis, David D.; Thygesen, Kristian S.
- Energy & Environmental Science, Vol. 5, Issue 10
Structural stability and formability of AB O 3 -type perovskite compounds
journal, November 2007
- Zhang, Huan; Li, Na; Li, Keyan
- Acta Crystallographica Section B Structural Science, Vol. 63, Issue 6
Life cycle assessment of hydrogen fuel production processes
journal, November 2004
- Koroneos, C.
- International Journal of Hydrogen Energy, Vol. 29, Issue 14
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
journal, December 2015
- Kirklin, Scott; Saal, James E.; Meredig, Bryce
- npj Computational Materials, Vol. 1, Issue 1
Nonstoichiometry of the perovskite-type oxides La1−xSrxCoO3−δ
journal, May 1989
- Mizusaki, Junichiro; Mima, Yasuo; Yamauchi, Shigeru
- Journal of Solid State Chemistry, Vol. 80, Issue 1
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
Review: Photochemical and Thermochemical Production of Solar Fuels from H 2 O and CO 2 Using Metal Oxide Catalysts
journal, June 2012
- Smestad, Greg P.; Steinfeld, Aldo
- Industrial & Engineering Chemistry Research, Vol. 51, Issue 37
Solar hydrogen production via a two-step water-splitting thermochemical cycle based on Zn/ZnO redox reactions
journal, June 2002
- Steinfeld, A.
- International Journal of Hydrogen Energy, Vol. 27, Issue 6, p. 611-619
Intrinsic structural distortion and superexchange interaction in the orthorhombic rare-earth perovskites
journal, June 2010
- Zhou, J. -S.; Alonso, J. A.; Pomjakushin, V.
- Physical Review B, Vol. 81, Issue 21
Thermochemical hydrogen production from a two-step solar-driven water-splitting cycle based on cerium oxides
journal, December 2006
- Abanades, Stéphane; Flamant, Gilles
- Solar Energy, Vol. 80, Issue 12
Tunable Oxygen Vacancy Formation Energetics in the Complex Perovskite Oxide Sr x La 1– x Mn y Al 1– y O 3
journal, November 2014
- Deml, Ann M.; Stevanović, Vladan; Holder, Aaron M.
- Chemistry of Materials, Vol. 26, Issue 22
Concentrating solar thermal power and thermochemical fuels
journal, January 2012
- Romero, Manuel; Steinfeld, Aldo
- Energy & Environmental Science, Vol. 5, Issue 11
The Computational Materials Repository
journal, November 2012
- Landis, David D.; Hummelshoj, Jens S.; Nestorov, Svetlozar
- Computing in Science & Engineering, Vol. 14, Issue 6
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
Hydrogen production from water utilizing solar heat at high temperatures
journal, January 1977
- Nakamura, T.
- Solar Energy, Vol. 19, Issue 5
Classification of perovskite and other ABO3-type compounds
journal, February 1957
- Roth, R. S.
- Journal of Research of the National Bureau of Standards, Vol. 58, Issue 2
Decomposition of water by cerium oxide of δ-phase
journal, May 1985
- Otsuka, Kiyoshi; Hatano, Masaharu; Morikawa, Akira
- Inorganica Chimica Acta, Vol. 109, Issue 3
Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research
journal, September 2006
- Hafner, Jürgen; Wolverton, Christopher; Ceder, Gerbrand
- MRS Bulletin, Vol. 31, Issue 9
The perovskite structure—a review of its role in ceramic science and technology
journal, November 2000
- Bhalla, A. S.; Guo, Ruyan; Roy, Rustum
- Materials Research Innovations, Vol. 4, Issue 1
Identification of cathode materials for lithium batteries guided by first-principles calculations
journal, April 1998
- Ceder, G.; Chiang, Y. -M.; Sadoway, D. R.
- Nature, Vol. 392, Issue 6677
Screening of water-splitting thermochemical cycles potentially attractive for hydrogen production by concentrated solar energy
journal, November 2006
- Abanades, S.; Charvin, P.; Flamant, G.
- Energy, Vol. 31, Issue 14
Sr- and Mn-doped LaAlO3−δ for solar thermochemical H2 and CO production
journal, January 2013
- McDaniel, Anthony H.; Miller, Elizabeth C.; Arifin, Darwin
- Energy & Environmental Science, Vol. 6, Issue 8
Structural Predictions in the ABO3 Phase Diagram
journal, April 1994
- Giaquinta, Daniel M.; zur Loye, Hans-Conrad
- Chemistry of Materials, Vol. 6, Issue 4
A high-throughput infrastructure for density functional theory calculations
journal, June 2011
- Jain, Anubhav; Hautier, Geoffroy; Moore, Charles J.
- Computational Materials Science, Vol. 50, Issue 8
La1−xSrxMO3 (M = Mn, Fe) perovskites as materials for thermochemical hydrogen production in conventional and membrane reactors
journal, September 2009
- Nalbandian, L.; Evdou, A.; Zaspalis, V.
- International Journal of Hydrogen Energy, Vol. 34, Issue 17
Materials and concepts for solid oxide fuel cells (SOFCs) in stationary and mobile applications
journal, March 2004
- Weber, André; Ivers-Tiffée, Ellen
- Journal of Power Sources, Vol. 127, Issue 1-2
Review of the Two-Step H2O/CO2-Splitting Solar Thermochemical Cycle Based on Zn/ZnO Redox Reactions
journal, November 2010
- Loutzenhiser, Peter G.; Meier, Anton; Steinfeld, Aldo
- Materials, Vol. 3, Issue 11
High-Flux Solar-Driven Thermochemical Dissociation of CO2 and H2O Using Nonstoichiometric Ceria
journal, December 2010
- Chueh, W. C.; Falter, C.; Abbott, M.
- Science, Vol. 330, Issue 6012
Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations
journal, January 2016
- Körbel, Sabine; Marques, Miguel A. L.; Botti, Silvana
- Journal of Materials Chemistry C, Vol. 4, 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
Effective ionic radii in oxides and fluorides
journal, May 1969
- Shannon, R. D.; Prewitt, C. T.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 25, Issue 5
Atom sizes and bond lengths in molecules and crystals
journal, April 1991
- O'Keefe, Michael; Brese, N. E.
- Journal of the American Chemical Society, Vol. 113, Issue 9
Nonstoichiometric Perovskite Oxides for Solar Thermochemical H2 and CO Production
journal, January 2014
- McDaniel, A. H.; Ambrosini, A.; Coker, E. N.
- Energy Procedia, Vol. 49
The inorganic crystal structure data base
journal, May 1983
- Bergerhoff, G.; Hundt, R.; Sievers, R.
- Journal of Chemical Information and Modeling, Vol. 23, Issue 2
Defect Chemistry of (La,Sr)MnO3
journal, January 1998
- Nowotny, Janusz; Rekas, Mieczyslaw
- Journal of the American Ceramic Society, Vol. 81, Issue 1
First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System
journal, September 2007
- R. Akbarzadeh, A.; Ozoliņš, V.; Wolverton, C.
- Advanced Materials, Vol. 19, Issue 20
Investigation of reactive cerium-based oxides for H2 production by thermochemical two-step water-splitting
journal, April 2010
- Abanades, Stéphane; Legal, Alex; Cordier, Anne
- Journal of Materials Science, Vol. 45, Issue 15
Octahedral Tilting in Perovskites. I. Geometrical Considerations
journal, February 1997
- Woodward, P. M.
- Acta Crystallographica Section B Structural Science, Vol. 53, Issue 1
Lanthanum–Strontium–Manganese Perovskites as Redox Materials for Solar Thermochemical Splitting of H 2 O and CO 2
journal, March 2013
- Scheffe, Jonathan R.; Weibel, David; Steinfeld, Aldo
- Energy & Fuels, Vol. 27, Issue 8
First-principles thermodynamic framework for the evaluation of thermochemical - or -splitting materials
journal, December 2009
- Meredig, B.; Wolverton, C.
- Physical Review B, Vol. 80, Issue 24
Erratum: First-principles thermodynamic framework for the evaluation of thermochemical O- or CO -splitting materials [Phys. Rev. B 80 , 245119 (2009)]
journal, June 2011
- Meredig, B.; Wolverton, C.
- Physical Review B, Vol. 83, Issue 23
Computational screening of perovskite metal oxides for optimal solar light capture
journal, January 2012
- Castelli, Ivano E.; Olsen, Thomas; Datta, Soumendu
- Energy Environ. Sci., Vol. 5, Issue 2
Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure
journal, May 2014
- Castelli, I. E.; Jacobsen, K. W.
- Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 5
Comparison of thermochemical, electrolytic, photoelectrolytic and photochemical solar-to-hydrogen production technologies
journal, November 2012
- Wang, Z.; Roberts, R. R.; Naterer, G. F.
- International Journal of Hydrogen Energy, Vol. 37, Issue 21
Hydrogen-storage materials for mobile applications
journal, November 2001
- Schlapbach, Louis; Züttel, Andreas
- Nature, Vol. 414, Issue 6861
Universal Octahedral-Site Distortion in Orthorhombic Perovskite Oxides
journal, February 2005
- Zhou, J. -S.; Goodenough, J. B.
- Physical Review Letters, Vol. 94, Issue 6
Investigation of Perovskite Structures as Oxygen-Exchange Redox Materials for Hydrogen Production from Thermochemical Two-Step Water-Splitting Cycles
journal, June 2014
- Demont, Antoine; Abanades, Stéphane; Beche, Eric
- The Journal of Physical Chemistry C, Vol. 118, Issue 24
Catalytic investigation of ceria-zirconia solid solutions for solar hydrogen production
journal, April 2011
- Le Gal, Alex; Abanades, Stéphane
- International Journal of Hydrogen Energy, Vol. 36, Issue 8
Screening for high-performance piezoelectrics using high-throughput density functional theory
journal, July 2011
- Armiento, Rickard; Kozinsky, Boris; Fornari, Marco
- Physical Review B, Vol. 84, Issue 1
Kinetics and Thermodynamics of H 2 O Dissociation on Reduced CeO 2 (111)
journal, November 2014
- Hansen, Heine A.; Wolverton, Christopher
- The Journal of Physical Chemistry C, Vol. 118, Issue 47
CO2 and H2O reduction by solar thermochemical looping using SnO2/SnO redox reactions: Thermogravimetric analysis
journal, May 2012
- Abanades, Stéphane
- International Journal of Hydrogen Energy, Vol. 37, Issue 10
Oxidation-reduction behavior of undoped and Sr-doped LaMnO3 nonstoichiometry and defect structure
journal, November 1989
- Kuo, J. H.; Anderson, H. U.; Sparlin, D. M.
- Journal of Solid State Chemistry, Vol. 83, Issue 1
Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites
journal, November 2014
- Curnan, Matthew T.; Kitchin, John R.
- The Journal of Physical Chemistry C, Vol. 118, Issue 49
Die Gesetze der Krystallochemie
journal, May 1926
- Goldschmidt, V. M.
- Die Naturwissenschaften, Vol. 14, Issue 21
The quickhull algorithm for convex hulls
journal, December 1996
- Barber, C. Bradford; Dobkin, David P.; Huhdanpaa, Hannu
- ACM Transactions on Mathematical Software, Vol. 22, Issue 4
Novel two-step SnO2/SnO water-splitting cycle for solar thermochemical production of hydrogen
journal, November 2008
- Abanades, S.; Charvin, P.; Lemont, F.
- International Journal of Hydrogen Energy, Vol. 33, Issue 21
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
AFLOW: An automatic framework for high-throughput materials discovery
journal, June 2012
- Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W.
- Computational Materials Science, Vol. 58
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
journal, June 2012
- Curtarolo, Stefano; Setyawan, Wahyu; Wang, Shidong
- Computational Materials Science, Vol. 58
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
Ordering of oxygen vacancies and excess charge localization in bulk ceria: A study
journal, September 2014
- Murgida, G. E.; Ferrari, V.; Ganduglia-Pirovano, M. Verónica
- Physical Review B, Vol. 90, Issue 11
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
The properties of hydrogen as fuel tomorrow in sustainable energy system for a cleaner planet
journal, July 2005
- Momirlan, M.; Veziroglu, T.
- International Journal of Hydrogen Energy, Vol. 30, Issue 7
Defect thermodynamics and electrical properties of nanocrystalline oxides: pure and doped CeO2
journal, January 1997
- Chiang, Y. -M.; Lavik, E. B.; Blom, D. A.
- Nanostructured Materials, Vol. 9, Issue 1-8
Works referencing / citing this record:
Roles of Bulk and Surface Chemistry in the Oxygen Exchange Kinetics and Related Properties of Mixed Conducting Perovskite Oxide Electrodes
journal, October 2016
- Perry, Nicola; Ishihara, Tatsumi
- Materials, Vol. 9, Issue 10
Roles of Bulk and Surface Chemistry in the Oxygen Exchange Kinetics and Related Properties of Mixed Conducting Perovskite Oxide Electrodes
journal, October 2016
- Perry, Nicola; Ishihara, Tatsumi
- Materials, Vol. 9, Issue 10
High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites
journal, October 2017
- Emery, Antoine A.; Wolverton, Chris
- Scientific Data, Vol. 4, Issue 1
Semiempirical configuration interaction calculations for ru-centered dyes*: Semiempirical Configuration Interaction Calculations
journal, February 2018
- Fredin, Lisa A.; Allison, Thomas C.
- Journal of Computational Chemistry, Vol. 39, Issue 19
Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning
journal, April 2018
- Balachandran, Prasanna V.; Kowalski, Benjamin; Sehirlioglu, Alp
- Nature Communications, Vol. 9, Issue 1
Predictions of new perovskite compounds by combining machine learning and density functional theory
journal, April 2018
- Balachandran, Prasanna V.; Emery, Antoine A.; Gubernatis, James E.
- Physical Review Materials, Vol. 2, Issue 4
Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study
journal, December 2018
- Hinuma, Yoyo; Kumagai, Yu; Tanaka, Isao
- Physical Review Materials, Vol. 2, Issue 12
Evaluating transition metal oxides within DFT-SCAN and frameworks for solar thermochemical applications
journal, September 2018
- Sai Gautam, Gopalakrishnan; Carter, Emily A.
- Physical Review Materials, Vol. 2, Issue 9
Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations
journal, July 2017
- Ward, Logan; Liu, Ruoqian; Krishna, Amar
- Physical Review B, Vol. 96, Issue 2
Evaluating transition-metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications
text, January 2018
- Gautam, Gopalakrishnan Sai; Carter, Emily A.
- arXiv
Inverse design in search of materials with target functionalities
journal, March 2018
- Zunger, Alex
- Nature Reviews Chemistry, Vol. 2, Issue 4
Machine learning for composite materials
journal, March 2019
- Chen, Chun-Teh; Gu, Grace X.
- MRS Communications, Vol. 9, Issue 02
Network analysis of synthesizable materials discovery
journal, May 2019
- Aykol, Muratahan; Hegde, Vinay I.; Hung, Linda
- Nature Communications, Vol. 10, Issue 1
Machine learning in materials informatics: recent applications and prospects
journal, December 2017
- Ramprasad, Rampi; Batra, Rohit; Pilania, Ghanshyam
- npj Computational Materials, Vol. 3, Issue 1
Machine learning properties of binary wurtzite superlattices
journal, January 2018
- Pilania, G.; Liu, X. -Y.
- Journal of Materials Science, Vol. 53, Issue 9
The geometric blueprint of perovskites
journal, May 2018
- Filip, Marina R.; Giustino, Feliciano
- Proceedings of the National Academy of Sciences, Vol. 115, Issue 21
Double perovskites as p-type conducting transparent semiconductors: a high-throughput search
journal, January 2019
- Wang, Hai-Chen; Pistor, Paul; Marques, Miguel A. L.
- Journal of Materials Chemistry A, Vol. 7, Issue 24
A General Two‐Step Strategy–Based High‐Throughput Screening of Single Atom Catalysts for Nitrogen Fixation
journal, December 2018
- Ling, Chongyi; Ouyang, Yixin; Li, Qiang
- Small Methods, Vol. 3, Issue 9
Non-Stoichiometric Redox Active Perovskite Materials for Solar Thermochemical Fuel Production: A Review
journal, December 2018
- Haeussler, Anita; Abanades, Stéphane; Jouannaux, Julien
- Catalysts, Vol. 8, Issue 12
Network analysis of synthesizable materials discovery
text, January 2018
- Aykol, Muratahan; Hegde, Vinay I.; Hung, Linda
- arXiv
Sr- and Co-doped LaGaO 3−δ with high O 2 and H 2 yields in solar thermochemical water splitting
journal, January 2019
- Chen, Zhenpan; Jiang, Qingqing; Cheng, Feng
- Journal of Materials Chemistry A, Vol. 7, Issue 11
Principles of Computational Simulations Devices and Characterization of Nanoelectronic Materials
book, June 2019
- Madkour, Loutfy H.
- Nanoelectronic Materials: Fundamentals and Applications, p. 49-89
Perovskite oxides – a review on a versatile material class for solar-to-fuel conversion processes
journal, January 2017
- Kubicek, Markus; Bork, Alexander H.; Rupp, Jennifer L. M.
- Journal of Materials Chemistry A, Vol. 5, Issue 24
Alternative materials for perovskite solar cells from materials informatics
journal, July 2019
- Kanno, Shohei; Imamura, Yutaka; Hada, Masahiko
- Physical Review Materials, Vol. 3, Issue 7
In- and Ga-based inorganic double perovskites with direct bandgaps for photovoltaic applications
journal, January 2017
- Dai, Jun; Ma, Liang; Ju, Minggang
- Physical Chemistry Chemical Physics, Vol. 19, Issue 32
The Geometric Blueprint of Perovskites
text, January 2018
- Filip, Marina R.; Giustino, Feliciano
- arXiv
Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles
journal, February 2018
- Lany, Stephan
- The Journal of Chemical Physics, Vol. 148, Issue 7
Redox Behavior of Solid Solutions in the SrFe 1-x Cu x O 3-δ System for Application in Thermochemical Oxygen Storage and Air Separation
journal, December 2018
- Vieten, Josua; Bulfin, Brendan; Starr, David E.
- Energy Technology, Vol. 7, Issue 1
Materials design of perovskite solid solutions for thermochemical applications
journal, January 2019
- Vieten, Josua; Bulfin, Brendan; Huck, Patrick
- Energy & Environmental Science, Vol. 12, Issue 4
Material Discovery and Design Principles for Stable, High Activity Perovskite Cathodes for Solid Oxide Fuel Cells
journal, January 2018
- Jacobs, Ryan; Mayeshiba, Tam; Booske, John
- Advanced Energy Materials, Vol. 8, Issue 11
Novel Perovskite Materials for Thermal Water Splitting at Moderate Temperature
journal, August 2019
- Azcondo, M. Teresa; Orfila, María; Marugán, Javier
- ChemSusChem, Vol. 12, Issue 17