Accuracy of DFT computed oxygen-vacancy formation energies and high-throughput search of solar thermochemical water-splitting compounds

Baldassarri, Bianca; He, Jiangang; Qian, Xin; Mastronardo, Emanuela; Griesemer, Sean; Haile, Sossina M.; Wolverton, Christopher

doi:10.1103/physrevmaterials.7.065403

Title: Accuracy of DFT computed oxygen-vacancy formation energies and high-throughput search of solar thermochemical water-splitting compounds

Journal Article · Wed Jun 07 00:00:00 EDT 2023 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.7.065403· OSTI ID:1984937

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Northwestern University, Evanston, IL (United States)
Northwestern University, Evanston, IL (United States); University of Science and Technology Beijing (China)
Northwestern University, Evanston, IL (United States); Saint-Gobain Research North America, Northborough, MA (United States)
Northwestern University, Evanston, IL (United States); University of Messina (Italy)

The enthalpy change involved in metal oxide reduction is a key quantity in various processes related to energy conversion and storage, and is of particular interest for computational prediction. Often this prediction involves the simulation of a high temperature reduction process with a 0K methodology like density functional theory (DFT), and it is not infrequent for the high temperature and 0K stable crystal structures to differ. This introduces a conundrum with regards to the choice of crystal structure to utilize in the computation, with approaches in the literature varying and experimental validation remaining scarce. In this work we address both the crystal structure conundrum and the experimental validation, and then apply the insights we gain to guide a high-throughput search for new materials for solar thermochemical water-splitting applications. By computing the DFT+U oxygen vacancy formation energy (ΔE_vf) of a selection of ABO₃ compounds and comparing different crystal structures for each composition, we highlight the issues that arise when the structure utilized in the computation is dynamically unstable at 0K, namely the presence of an artificial lowering of ΔE_vf, and the lack of convergence of ΔE_vf with cell size. We solve these limitations by identifying and employing a suitable surrogate dynamically stable structure. We then validate the predictive power of our calculations against appositely generated experimental measurements of reduction enthalpy for a series of Hubbard U values, finding an accuracy ranging between 0.2-0.6 eV/O. In light of such conclusions, we revise and expand a previous a high-throughput DFT study on ABO₃ perovskite oxides. As a result, we provide a list of candidate STCH materials, highlight trends with redox-active cation and structural distortion, and identify Mn⁴⁺, Mn³⁺ and Co³⁺ as the most promising redox-active cations.

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Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Energy Research Scientific Computing Center (NERSC)

Grant/Contract Number:: EE0008089; AC02-05CH11231

OSTI ID:: 1984937

Alternate ID(s):: OSTI ID: 1985152

Journal Information:: Physical Review Materials, Vol. 7, Issue 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (78)

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
Outstanding Properties and Performance of CaTi0.5Mn0.5O3–δ for Solar-Driven Thermochemical Hydrogen Production Qian, Xin; He, Jiangang; Mastronardo, Emanuela Matter, Vol. 4, Issue 2 https://doi.org/10.1016/j.matt.2020.11.016	journal	February 2021
Applications and limitations of two step metal oxide thermochemical redox cycles; a review Bulfin, B.; Vieten, J.; Agrafiotis, C. Journal of Materials Chemistry A, Vol. 5, Issue 36 https://doi.org/10.1039/C7TA05025A	journal	January 2017
Dopant Incorporation in Ceria for Enhanced Water-Splitting Activity during Solar Thermochemical Hydrogen Generation Le Gal, Alex; Abanades, Stéphane The Journal of Physical Chemistry C, Vol. 116, Issue 25 https://doi.org/10.1021/jp302146c	journal	June 2012
Nonstoichiometric Perovskite Oxides for Solar Thermochemical H2 and CO Production McDaniel, A. H.; Ambrosini, A.; Coker, E. N. Energy Procedia, Vol. 49 https://doi.org/10.1016/j.egypro.2014.03.213	journal	January 2014
The inorganic crystal structure data base Bergerhoff, G.; Hundt, R.; Sievers, R. Journal of Chemical Information and Modeling, Vol. 23, Issue 2 https://doi.org/10.1021/ci00038a003	journal	May 1983
Defect Chemistry of (La,Sr)MnO3 Nowotny, Janusz; Rekas, Mieczyslaw Journal of the American Ceramic Society, Vol. 81, Issue 1 https://doi.org/10.1111/j.1151-2916.1998.tb02297.x	journal	January 1998
Exploring Ca–Ce–M–O (M = 3d Transition Metal) Oxide Perovskites for Solar Thermochemical Applications Sai Gautam, Gopalakrishnan; Stechel, Ellen B.; Carter, Emily A. Chemistry of Materials, Vol. 32, Issue 23 https://doi.org/10.1021/acs.chemmater.0c02912	journal	November 2020
Reflections on one million compounds in the open quantum materials database (OQMD) Shen, Jiahong; Griesemer, Sean D.; Gopakumar, Abhijith Journal of Physics: Materials, Vol. 5, Issue 3 https://doi.org/10.1088/2515-7639/ac7ba9	journal	July 2022
Complete phase diagram of rare-earth nickelates from first-principles Varignon, Julien; Grisolia, Mathieu N.; Íñiguez, Jorge npj Quantum Materials, Vol. 2, Issue 1 https://doi.org/10.1038/s41535-017-0024-9	journal	April 2017
A Two-Step Thermochemical Water Splitting by Iron-Oxide on Stabilized Zirconia Kodama, Tatsuya; Nakamuro, Yumiko; Mizuno, Takayuki Journal of Solar Energy Engineering, Vol. 128, Issue 1, p. 3-7 https://doi.org/10.1115/1.1878852	journal	January 2006
Evaluating transition metal oxides within DFT-SCAN and $SCAN + U$ frameworks for solar thermochemical applications Sai Gautam, Gopalakrishnan; Carter, Emily A. Physical Review Materials, Vol. 2, Issue 9 https://doi.org/10.1103/PhysRevMaterials.2.095401	journal	September 2018
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
Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides Deml, Ann M.; Holder, Aaron M.; O’Hayre, Ryan P. The Journal of Physical Chemistry Letters, Vol. 6, Issue 10 https://doi.org/10.1021/acs.jpclett.5b00710	journal	May 2015
Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce Lutfalla, Suzanne; Shapovalov, Vladimir; Bell, Alexis T. Journal of Chemical Theory and Computation, Vol. 7, Issue 7 https://doi.org/10.1021/ct200202g	journal	June 2011
Approaching chemical accuracy with density functional calculations: Diatomic energy corrections Grindy, Scott; Meredig, Bryce; Kirklin, Scott Physical Review B, Vol. 87, Issue 7 https://doi.org/10.1103/PhysRevB.87.075150	journal	February 2013
First-principles prediction of redox potentials in transition-metal compounds with $LDA + U$ Zhou, F.; Cococcioni, M.; Marianetti, C. A. Physical Review B, Vol. 70, Issue 23 https://doi.org/10.1103/PhysRevB.70.235121	journal	December 2004
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
The favourable thermodynamic properties of Fe-doped CaMnO ₃ for thermochemical heat storage Mastronardo, Emanuela; Qian, Xin; Coronado, Juan M. Journal of Materials Chemistry A, Vol. 8, Issue 17 https://doi.org/10.1039/D0TA02031A	journal	January 2020
Lanthanum–Strontium–Manganese Perovskites as Redox Materials for Solar Thermochemical Splitting of H ₂ O and CO ₂ Scheffe, Jonathan R.; Weibel, David; Steinfeld, Aldo Energy & Fuels, Vol. 27, Issue 8 https://doi.org/10.1021/ef301923h	journal	March 2013
Predicting stable crystalline compounds using chemical similarity Wang, Hai-Chen; Botti, Silvana; Marques, Miguel A. L. npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-020-00481-6	journal	January 2021
First-principles thermodynamic framework for the evaluation of thermochemical $H_{2} O$ - or ${CO}_{2}$ -splitting materials Meredig, B.; Wolverton, C. Physical Review B, Vol. 80, Issue 24 https://doi.org/10.1103/PhysRevB.80.245119	journal	December 2009
High-temperature phase transitions in ${SrHfO}_{3}$ Kennedy, Brendan J.; Howard, Christopher J.; Chakoumakos, Bryan C. Physical Review B, Vol. 60, Issue 5 https://doi.org/10.1103/PhysRevB.60.2972	journal	August 1999
Experimental protocols for the assessment of redox thermodynamics of nonstoichiometric oxides: A case study of YMnO _{3‐ δ} Qian, Xin; Haile, Sossina M.; Davenport, Timothy C. Journal of the American Ceramic Society, Vol. 105, Issue 6 https://doi.org/10.1111/jace.18387	journal	February 2022
Formation and Migration of Oxygen Vacancies in SrCoO ₃ and Their Effect on Oxygen Evolution Reactions Tahini, Hassan A.; Tan, Xin; Schwingenschlögl, Udo ACS Catalysis, Vol. 6, Issue 8 https://doi.org/10.1021/acscatal.6b00937	journal	July 2016
High-temperature phase transitions in ${SrZrO}_{3}$ Kennedy, Brendan J.; Howard, Christopher J.; Chakoumakos, Bryan C. Physical Review B, Vol. 59, Issue 6 https://doi.org/10.1103/PhysRevB.59.4023	journal	February 1999
Comparison of thermochemical, electrolytic, photoelectrolytic and photochemical solar-to-hydrogen production technologies Wang, Z.; Roberts, R. R.; Naterer, G. F. International Journal of Hydrogen Energy, Vol. 37, Issue 21 https://doi.org/10.1016/j.ijhydene.2012.03.057	journal	November 2012
Favorable Redox Thermodynamics of SrTi _0.5 Mn _0.5 O _3−δ in Solar Thermochemical Water Splitting Qian, Xin; He, Jiangang; Mastronardo, Emanuela Chemistry of Materials, Vol. 32, Issue 21 https://doi.org/10.1021/acs.chemmater.0c03278	journal	October 2020
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
High-temperature phases of ${SrRuO}_{3}$ Kennedy, Brendan J.; Hunter, Brett A. Physical Review B, Vol. 58, Issue 2 https://doi.org/10.1103/PhysRevB.58.653	journal	July 1998
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115104	journal	March 2012
Perovskite promoted iron oxide for hybrid water-splitting and syngas generation with exceptional conversion He, Feng; Li, Fanxing Energy & Environmental Science, Vol. 8, Issue 2 https://doi.org/10.1039/C4EE03431G	journal	January 2015
What Defines a Perovskite? Breternitz, Joachim; Schorr, Susan Advanced Energy Materials, Vol. 8, Issue 34 https://doi.org/10.1002/aenm.201802366	journal	October 2018
Investigation of Perovskite Structures as Oxygen-Exchange Redox Materials for Hydrogen Production from Thermochemical Two-Step Water-Splitting Cycles Demont, Antoine; Abanades, Stéphane; Beche, Eric The Journal of Physical Chemistry C, Vol. 118, Issue 24 https://doi.org/10.1021/jp5034849	journal	June 2014
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds Chevrier, V. L.; Ong, S. P.; Armiento, R. Physical Review B, Vol. 82, Issue 7 https://doi.org/10.1103/PhysRevB.82.075122	journal	August 2010
Nonstoichiometry and defect structure of the perovskite-type oxides La1−xSrxFeO3−° Mizusaki, Junichiro; Yoshihiro, Masafumi; Yamauchi, Shigeru Journal of Solid State Chemistry, Vol. 58, Issue 2 https://doi.org/10.1016/0022-4596(85)90243-9	journal	July 1985
Local environment dependent $GGA + U$ method for accurate thermochemistry of transition metal compounds Aykol, Muratahan; Wolverton, C. Physical Review B, Vol. 90, Issue 11 https://doi.org/10.1103/PhysRevB.90.115105	journal	September 2014
La1-Ca Mn1-Al O3 perovskites as efficient catalysts for two-step thermochemical water splitting in conjunction with exceptional hydrogen yields Wang, Lulu; Al-Mamun, Mohammad; Liu, Porun Chinese Journal of Catalysis, Vol. 38, Issue 6 https://doi.org/10.1016/S1872-2067(17)62820-1	journal	June 2017
Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics Deml, Ann M.; Stevanović, Vladan; Muhich, Christopher L. Energy & Environmental Science, Vol. 7, Issue 6 https://doi.org/10.1039/c3ee43874k	journal	January 2014
Perovskite materials for hydrogen production by thermochemical water splitting Orfila, María; Linares, María; Molina, Raúl International Journal of Hydrogen Energy, Vol. 41, Issue 42 https://doi.org/10.1016/j.ijhydene.2016.07.041	journal	November 2016
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano International Journal of Quantum Chemistry, Vol. 114, Issue 1 https://doi.org/10.1002/qua.24521	journal	July 2013
Prediction of the crystal structures of perovskites using the software program SPuDS Lufaso, Michael W.; Woodward, Patrick M. Acta Crystallographica Section B Structural Science, Vol. 57, Issue 6 https://doi.org/10.1107/S0108768101015282	journal	November 2001
Perovskite La _0.6 Sr _0.4 Cr _1−x Co _x O _3−δ solid solutions for solar-thermochemical fuel production: strategies to lower the operation temperature Bork, A. H.; Kubicek, M.; Struzik, M. Journal of Materials Chemistry A, Vol. 3, Issue 30 https://doi.org/10.1039/C5TA02519B	journal	January 2015
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
Nonstoichiometry of the perovskite-type oxides La1−xSrxCoO3−δ Mizusaki, Junichiro; Mima, Yasuo; Yamauchi, Shigeru Journal of Solid State Chemistry, Vol. 80, Issue 1 https://doi.org/10.1016/0022-4596(89)90036-4	journal	May 1989
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Notable hydrogen production on La x Ca1−xCoO3 perovskites via two-step thermochemical water splitting Wang, Lulu; Al-Mamun, Mohammad; Liu, Porun Journal of Materials Science, Vol. 53, Issue 9 https://doi.org/10.1007/s10853-018-2004-2	journal	January 2018
Noteworthy performance of La _1−x Ca _x MnO ₃ perovskites in generating H ₂ and CO by the thermochemical splitting of H ₂ O and CO ₂ Dey, Sunita; Naidu, B. S.; Govindaraj, A. Physical Chemistry Chemical Physics, Vol. 17, Issue 1 https://doi.org/10.1039/C4CP04578E	journal	January 2015
High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications Emery, Antoine A.; Saal, James E.; Kirklin, Scott Chemistry of Materials, Vol. 28, Issue 16 https://doi.org/10.1021/acs.chemmater.6b01182	journal	July 2016
Ceria–Zirconia Solid Solutions (Ce _{1– x} Zr _x O _2−δ , x ≤ 0.2) for Solar Thermochemical Water Splitting: A Thermodynamic Study Hao, Yong; Yang, Chih-Kai; Haile, Sossina M. Chemistry of Materials, Vol. 26, Issue 20 https://doi.org/10.1021/cm503131p	journal	October 2014
Thermodynamic and kinetic assessments of strontium-doped lanthanum manganite perovskites for two-step thermochemical water splitting Yang, Chih-Kai; Yamazaki, Yoshihiro; Aydin, Aykut J. Mater. Chem. A, Vol. 2, Issue 33 https://doi.org/10.1039/C4TA02694B	journal	January 2014
Materials design of perovskite solid solutions for thermochemical applications Vieten, Josua; Bulfin, Brendan; Huck, Patrick Energy & Environmental Science, Vol. 12, Issue 4 https://doi.org/10.1039/C9EE00085B	journal	January 2019
Evaluating optimal $U$ for $3 d$ transition-metal oxides within the SCAN+ $U$ framework Long, Olivia Y.; Sai Gautam, Gopalakrishnan; Carter, Emily A. Physical Review Materials, Vol. 4, Issue 4 https://doi.org/10.1103/PhysRevMaterials.4.045401	journal	April 2020
Oxidation-reduction behavior of undoped and Sr-doped LaMnO3 nonstoichiometry and defect structure Kuo, J. H.; Anderson, H. U.; Sparlin, D. M. Journal of Solid State Chemistry, Vol. 83, Issue 1 https://doi.org/10.1016/0022-4596(89)90053-4	journal	November 1989
Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites Curnan, Matthew T.; Kitchin, John R. The Journal of Physical Chemistry C, Vol. 118, Issue 49 https://doi.org/10.1021/jp507957n	journal	November 2014
Die Gesetze der Krystallochemie Goldschmidt, V. M. Die Naturwissenschaften, Vol. 14, Issue 21 https://doi.org/10.1007/BF01507527	journal	May 1926
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Hydrogen production from water utilizing solar heat at high temperatures Nakamura, T. Solar Energy, Vol. 19, Issue 5 https://doi.org/10.1016/0038-092X(77)90102-5	journal	January 1977
The structural phase transitions in strontium zirconate revisited Howard, Christopher J.; Knight, Kevin S.; Kennedy, Brendan J. Journal of Physics: Condensed Matter, Vol. 12, Issue 45 https://doi.org/10.1088/0953-8984/12/45/101	journal	October 2000
Design principles of perovskites for solar-driven thermochemical splitting of CO ₂ Ezbiri, Miriam; Takacs, Michael; Stolz, Boris Journal of Materials Chemistry A, Vol. 5, Issue 29 https://doi.org/10.1039/C7TA02081C	journal	January 2017
Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes ^† Adler, Stuart B. Chemical Reviews, Vol. 104, Issue 10 https://doi.org/10.1021/cr020724o	journal	October 2004
Sr- and Mn-doped LaAlO3−δ for solar thermochemical H2 and CO production McDaniel, Anthony H.; Miller, Elizabeth C.; Arifin, Darwin Energy & Environmental Science, Vol. 6, Issue 8 https://doi.org/10.1039/c3ee41372a	journal	January 2013
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
Formation enthalpies by mixing GGA and GGA $+$ $U$ calculations Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.045115	journal	July 2011
Preliminary results from bench-scale testing of a sulfur-iodine thermochemical water-splitting cycle☆ Okeefe, D.; Allen, C.; Besenbruch, G. International Journal of Hydrogen Energy, Vol. 7, Issue 5 https://doi.org/10.1016/0360-3199(82)90048-9	journal	January 1982
Defect equilibria and partial molar properties of (La,Sr)(Co,Fe)O3− Bucher, E.; Sitte, W.; Caraman, G. B. Solid State Ionics, Vol. 177, Issue 35-36 https://doi.org/10.1016/j.ssi.2006.07.062	journal	November 2006
Impact of La doping on the thermochemical heat storage properties of CaMnO3-δ Mastronardo, Emanuela; Qian, Xin; Coronado, Juan M. Journal of Energy Storage, Vol. 40 https://doi.org/10.1016/j.est.2021.102793	journal	August 2021
Ln _0.5 A _0.5 MnO ₃ (Ln=Lanthanide, A= Ca, Sr) Perovskites Exhibiting Remarkable Performance in the Thermochemical Generation of CO and H ₂ from CO ₂ and H ₂ O Dey, Sunita; Naidu, B. S.; Rao, C. N. R. Chemistry - A European Journal, Vol. 21, Issue 19 https://doi.org/10.1002/chem.201500442	journal	March 2015
Factors Governing Oxygen Vacancy Formation in Oxide Perovskites Wexler, Robert B.; Gautam, Gopalakrishnan Sai; Stechel, Ellen B. Journal of the American Chemical Society, Vol. 143, Issue 33 https://doi.org/10.1021/jacs.1c05570	journal	August 2021
La1−xSrxMO3 (M = Mn, Fe) perovskites as materials for thermochemical hydrogen production in conventional and membrane reactors Nalbandian, L.; Evdou, A.; Zaspalis, V. International Journal of Hydrogen Energy, Vol. 34, Issue 17 https://doi.org/10.1016/j.ijhydene.2009.06.076	journal	September 2009
Oxidation energies of transition metal oxides within the $GGA + U$ framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
Oxygen exchange materials for solar thermochemical splitting of H2O and CO2: a review Scheffe, Jonathan R.; Steinfeld, Aldo Materials Today, Vol. 17, Issue 7 https://doi.org/10.1016/j.mattod.2014.04.025	journal	September 2014
Ab initio energetics of $La B O_{3} (001)$ ( $B = Mn$ , Fe, Co, and Ni) for solid oxide fuel cell cathodes Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan Physical Review B, Vol. 80, Issue 22 https://doi.org/10.1103/PhysRevB.80.224101	journal	December 2009
Structural phase transitions in BaCeO3 Knight, K. Solid State Ionics, Vol. 74, Issue 3-4 https://doi.org/10.1016/0167-2738(94)90199-6	journal	December 1994
Materials for Intermediate-Temperature Solid-Oxide Fuel Cells Kilner, John A.; Burriel, Mónica Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-070813-113426	journal	July 2014
High-Flux Solar-Driven Thermochemical Dissociation of CO2 and H2O Using Nonstoichiometric Ceria Chueh, W. C.; Falter, C.; Abbott, M. Science, Vol. 330, Issue 6012 https://doi.org/10.1126/science.1197834	journal	December 2010
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Design Principles for Metal Oxide Redox Materials for Solar‐Driven Isothermal Fuel Production Michalsky, Ronald; Botu, Venkatesh; Hargus, Cory M. Advanced Energy Materials, Vol. 5, Issue 7 https://doi.org/10.1002/aenm.201401082	journal	December 2014

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