Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

Density functional theory modeling of critical properties of perovskite oxides for water splitting applications

Density functional theory modeling of critical properties of perovskite oxides for water... Water splitting (WS) driven by solar energy is considered as a promising strategy to produce renewable hydrogen from water with minimal environmental impact. Realization of large‐scale hydrogen production by this approach requires cost‐effective, efficient and stable materials to drive the WS reaction. Perovskite oxides have recently attracted widespread attention in WS applications due to their unique structural features, such as compositional and structural flexibility allowing them to achieve desired sunlight absorption capability, precise control of electrocatalytic and redox activity to drive the chemical reaction, tuneable bandgaps and band edges, and earth‐abundance. However, perovskite oxides contain a large family of metal oxides and experimental exploration of novel perovskites without a priori knowledge of their properties could be costly and time‐consuming. First‐principles approaches such as density functional theory (DFT) are a useful and cost‐effective alternative towards this end. In this review, DFT‐based calculations for accurate prediction of the critical properties of ABO3 perovskite oxides relevant to WS processes are surveyed. Structural, electronic, optical, surface, and thermal properties are grouped according to their relevance to photocatalytic (PC), electrochemical (EC), photo‐electrochemical (PEC), and solar thermal water splitting (STWS) processes. The challenges associated with the choice of exchange‐correlation (XC) functional in DFT methods for precise prediction of these properties are discussed and specific XC functionals have been recommended where experimental comparisons are possible. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Wiley Interdisciplinary Reviews Energy and Environment Wiley

Density functional theory modeling of critical properties of perovskite oxides for water splitting applications

Download PDF
32 pages

Loading next page...
 
/lp/wiley/density-functional-theory-modeling-of-critical-properties-of-rsJiwqxBHF
Publisher
Wiley
Copyright
© 2023 Wiley Periodicals LLC.
ISSN
2041-8396
eISSN
2041-840X
DOI
10.1002/wene.476
Publisher site
See Article on Publisher Site

Abstract

Water splitting (WS) driven by solar energy is considered as a promising strategy to produce renewable hydrogen from water with minimal environmental impact. Realization of large‐scale hydrogen production by this approach requires cost‐effective, efficient and stable materials to drive the WS reaction. Perovskite oxides have recently attracted widespread attention in WS applications due to their unique structural features, such as compositional and structural flexibility allowing them to achieve desired sunlight absorption capability, precise control of electrocatalytic and redox activity to drive the chemical reaction, tuneable bandgaps and band edges, and earth‐abundance. However, perovskite oxides contain a large family of metal oxides and experimental exploration of novel perovskites without a priori knowledge of their properties could be costly and time‐consuming. First‐principles approaches such as density functional theory (DFT) are a useful and cost‐effective alternative towards this end. In this review, DFT‐based calculations for accurate prediction of the critical properties of ABO3 perovskite oxides relevant to WS processes are surveyed. Structural, electronic, optical, surface, and thermal properties are grouped according to their relevance to photocatalytic (PC), electrochemical (EC), photo‐electrochemical (PEC), and solar thermal water splitting (STWS) processes. The challenges associated with the choice of exchange‐correlation (XC) functional in DFT methods for precise prediction of these properties are discussed and specific XC functionals have been recommended where experimental comparisons are possible.

Journal

Wiley Interdisciplinary Reviews Energy and Environment – Wiley

Published: Jul 1, 2023

Keywords: DFT; hydrogen; perovskites; solar energy; water splitting

References

  • Crystallographic shear structures as a route to anion‐deficient perovskites
    Abakumov, A. M.; Hadermann, J.; Bals, S.; Nikolaev, I. V.; Antipov, E. V.; Van Tendeloo, G.
  • Toward reliable density functional methods without adjustable parameters: The PBE0 model
    Adamo, C.; Barone, V.
  • Physically motivated density functionals with improved performances: The modified Perdew–Burke–Ernzerhof model
    Adamo, C.; Barone, V.
  • The meta‐GGA functional: Thermochemistry with a kinetic energy density dependent exchange‐correlation functional
    Adamo, C.; Ernzerhof, M.; Scuseria, G. E.
  • DFT+U study of H2O adsorption and dissociation on stoichiometric and nonstoichiometric CuO(111) surfaces
    Ahmad, F.; Agusta, M. K.; Maezono, R.; Dipojono, H. K.
  • Recent developments in ab initio thermodynamics
    Alfe, D.; De Wijs, G. A.; Kresse, G.; Gillan, M. J.
  • Atomic transport in solids
    Allnatt, A. R.; Lidiard, A. B.
  • Ab initio study of the bandgap engineering of Al1‐xGaxN for optoelectronic applications
    Amin, B.; Ahmad, I.; Maqbool, M.; Goumri‐Said, S.; Ahmad, R.
  • Functional designed to include surface effects in self‐consistent density functional theory
    Armiento, R.; Mattsson, A. E.
  • Atoms in molecules
    Bader, R. F.
  • Defect engineering in photocatalytic materials
    Bai, S.; Zhang, N.; Gao, C.; Xiong, Y.
  • Photochemical conversion of solar energy
    Balzani, V.; Credi, A.; Venturi, M.
  • Regularized SCAN functional
    Bartók, A. P.; Yates, J. R.
  • Vacuum ultraviolet reflectivity and band structure of SrTiO3 and BaTiO3
    Bäuerle, D.; Braun, W.; Saile, V.; Sprüssel, G.; Koch, E.
  • Experimental, computational and thermodynamic studies in perovskites metal oxides for thermochemical fuel production: A review
    Bayon, A.; Calle, A.; Ghose, K. K.; Page, A.; McNaughton, R.
  • Operational limits of redox metal oxides performing thermochemical water splitting
    Bayon, A.; Calle, A.; Stechel, E. B.; Muhich, C.
  • Density‐functional exchange‐energy approximation with correct asymptotic behavior
    Becke, A. D.
  • Perspective: Fifty years of density‐functional theory in chemical physics
    Becke, A. D.
  • Role of the exchange‐correlation functional on the structural, electronic, and optical properties of cubic and tetragonal SrTiO3 including many‐body effects
    Begum, V.; Gruner, M. E.; Pentcheva, R.
  • DFT study of Se and Te doped SrTiO3 for enhanced visible‐light driven phtocatalytic hydrogen production
    Bentour, H.; Boujnah, M.; Houmad, M.; El Yadari, M.; Benyoussef, A.; El Kenz, A.
  • Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
    Berland, K.; Hyldgaard, P.
  • Ground state structure of BaZrO3: A comparative first‐principles study
    Bilić, A.; Gale, J. D.
  • Elasticity and constitution of the Earth's interior
    Birch, F.
  • Thermodynamic properties of neutral and charged oxygen vacancies in BaZrO3 based on first principles phonon calculations
    Bjørheim, T. S.; Arrigoni, M.; Gryaznov, D.; Kotomin, E.; Maier, J.
  • Oxygen vacancy defect migration in Titanate perovskite surfaces: Effect of the A‐site cations
    Brown, J. J.; Ke, Z.; Geng, W.; Page, A. J.
  • The Hubbard‐U correction and optical properties of d0 metal oxide photocatalysts
    Brown, J. J.; Page, A. J.
  • Reaction pathways in the solid state and the Hubbard U correction
    Brown, J. J.; Page, A. J.
  • Anion ordering and vacancy defects in niobium perovskite oxynitrides
    Brown, J. J.; Shao, Y.; Ke, Z.; Page, A. J.
  • Trends in stability of perovskite oxides
    Calle‐Vallejo, F.; Martínez, J. I.; García‐Lastra, J. M.; Mogensen, M.; Rossmeisl, J.
  • Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules
    Carbonniere, P.; Lucca, T.; Pouchan, C.; Rega, N.; Barone, V.
  • Electron‐phonon interaction in metals .1. The harmonic approximation
    Chester, G. V.; Houghton, A.
  • Solar energy supply and storage for the legacy and nonlegacy worlds
    Cook, T.; Dogutan, D.; Reece, S.; Surendranath, Y.; Teets, T.; Nocera, D.
  • Assessing the performance of recent density functionals for bulk solids
    Csonka, G. I.; Perdew, J. P.; Ruzsinszky, A.; Philipsen, P. H.; Lebègue, S.; Paier, J.; Vydrov, O. A.; Ángyán, J. G.
  • AFLOW: An automatic framework for high‐throughput materials discovery
    Curtarolo, S.; Setyawan, W.; Hart, G. L.; Jahnatek, M.; Chepulskii, R. V.; Taylor, R. H.; Wang, S.; Xue, J.; Yang, K.; Levy, O.
  • Application of perovskites towards remediation of environmental pollutants: An overview
    Das, N.; Kandimalla, S.
  • Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4
    Pierre, M.; Orlando, R.; Maschio, L.; Doll, K.; Ugliengo, P.; Dovesi, R.
  • Sustainable energy systems and applications
    Dincer, I.; Zamfirescu, C.
  • DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs
    Dompablo, M. E. A.‐d.; Morales‐García, A.; Taravillo, M.
  • NOMAD: The FAIR concept for big data‐driven materials science
    Draxl, C.; Scheffler, M.
  • Density functional methods in physics
    Dreizler, R.; Providência, J.
  • High‐throughput computational screening of perovskites for thermochemical water splitting applications
    Emery, A. A.; Saal, J. E.; Kirklin, S.; Hegde, V. I.; Wolverton, C.
  • High‐throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites
    Emery, A. A.; Wolverton, C.
  • Exact exchange‐only potentials and the virial relation as microscopic criteria for generalized gradient approximations
    Engel, E.; Vosko, S. H.
  • Assessment of the Perdew–Burke–Ernzerhof exchange‐correlation functional
    Ernzerhof, M.; Scuseria, G. E.
  • Hybrid density functional theory LCAO calculations on phonons in Ba (Ti, Zr, Hf) 3
    Evarestov, R. A.
  • First‐principles study of optical properties of SrZrO3 in cubic phase
    Feng, Z.; Hu, H.; Cui, S.; Bai, C.
  • Extracting convergent surface energies from slab calculations
    Fiorentini, V.; Methfessel, M.
  • Optical properties of solids
    Fox, M.
  • Finite basis set corrections to total energy pseudopotential calculations
    Francis, G.; Payne, M.
  • Quasiharmonic approximation applied to LiBH4 and its decomposition products
    Frankcombe, T. J.; Kroes, G.‐J.
  • The crystal structure and surface energy of NaAlH4: A comparison of DFT methodologies
    Frankcombe, T. J.; Løvvik, O. M.
  • First‐principles calculations for point defects in solids
    Freysoldt, C.; Grabowski, B.; Hickel, T.; Neugebauer, J.; Kresse, G.; Janotti, A.; Van de Walle, C. G.
  • Electrochemical photolysis of water at a semiconductor electrode
    Fujishima, A.; Honda, K.
  • Accurate and numerically efficient r2SCAN meta‐generalized gradient approximation
    Furness, J. W.; Kaplan, A. D.; Ning, J.; Perdew, J. P.; Sun, J.
  • Linear optical properties in the projector‐augmented wave methodology
    Gajdoš, M.; Hummer, K.; Kresse, G.; Furthmüller, J.; Bechstedt, F.
  • Electronic structure and high‐temperature thermochemistry of BaZrO3−δ perovskite from first‐principles calculations
    Ghose, K. K.; Bayon, A.; Hinkley, J.; Page, A. J.
  • Electronic structure and high‐temperature thermochemistry of oxygen‐deficient BaMO3 (M=Ti–Cu) perovskites
    Ghose, K. K.; Bayon, A.; Page, A. J.
  • First‐principles thermochemical properties of hexagonal and cubic phase BaMnO3
    Ghose, K. K.; Bayon, A.; Page, A. J.
  • Effect of magnesium doping on band gap and optical properties of SrZrO3 perovskite: A first‐principles study
    Gillani, S.; Ahmad, R.; Rizwan, M.; Rafique, M.; Ullah, G.; Cao, C.; Jin, H.
  • First‐principles investigation of structural, electronic, optical and thermal properties of zinc doped SrTiO3
    Gillani, S.; Ahmad, R.; Rizwan, M.; Shakil, M.; Rafique, M.; Murtaza, G.; Jin, H.
  • The GW compendium: A practical guide to theoretical photoemission spectroscopy
    Golze, D.; Dvorak, M.; Rinke, P.
  • Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density‐functional perturbation theory
    Gonze, X.; Lee, C.
  • van der Waals dispersion power laws for cleavage, exfoliation, and stretching in multiscale, layered systems
    Gould, T.; Gray, E.; Dobson, J. F.
  • Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange‐correlation‐related error bars and chemical trends
    Grabowski, B.; Hickel, T.; Neugebauer, J.
  • Band gap engineering in huge‐gap semiconductor SrZrO3 for visible‐light photocatalysis
    Guo, Z.; Sa, B.; Pathak, B.; Zhou, J.; Ahuja, R.; Sun, Z.
  • Non‐stoichiometric redox active perovskite materials for solar thermochemical fuel production: A review
    Haeussler, A.; Abanades, S.; Jouannaux, J.; Julbe, A.
  • Improved adsorption energetics within density‐functional theory using revised Perdew‐Burke‐Ernzerhof functionals
    Hammer, B.; Hansen, L. B.; Nørskov, J. K.
  • Defects and defect processes in nonmetallic solids: Lattice defects
    Hayes, W.; Stoneham, A. M.
  • Assessing the performance of self‐consistent hybrid functional for band gap calculation in oxide semiconductors
    He, J.; Franchini, C.
  • Accuracy of generalized gradient approximation functionals for density‐functional perturbation theory calculations
    He, L.; Liu, F.; Hautier, G.; Oliveira, M. J.; Marques, M. A.; Vila, F. D.; Rehr, J.; Rignanese, G.‐M.; Zhou, A.
  • Study of temperature dependence of bulk modulus and interatomic separation for ionic solids
    He, Q.; Yan, Z. T.
  • First‐principles view on photoelectrochemistry: Water‐splitting as case study
    Hellman, A.; Wang, B.
  • DFT prediction of band gap in organic‐inorganic metal halide perovskites: An exchange‐correlation functional benchmark study
    Hernandez‐Haro, N.; Ortega‐Castro, J.; Martynov, Y. B.; Nazmitdinov, R. G.; Frontera, A.
  • Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
    Heyd, J.; Scuseria, G. E.
  • Hybrid functionals based on a screened Coulomb potential
    Heyd, J.; Scuseria, G. E.; Ernzerhof, M.
  • Inhomogeneous electron gas
    Hohenberg, P.; Kohn, W.
  • Spin‐phonon coupling effects in transition‐metal perovskites: A DFT+ U and hybrid‐functional study
    Hong, J.; Stroppa, A.; Íniguez, J.; Picozzi, S.; Vanderbilt, D.
  • An efficient ab‐initio quasiharmonic approach for the thermodynamics of solids
    Huang, L. F.; Lu, X. Z.; Tennessen, E.; Rondinelli, J. M.
  • The application of perovskite materials in solar water splitting
    Huang, Y.; Liu, J.; Deng, Y.; Qian, Y.; Jia, X.; Ma, M.; Yang, C.; Liu, K.; Wang, Z.; Qu, S.; Wang, Z.
  • Oxidation of GaN: An ab initio thermodynamic approach
    Jackson, A. J.; Walsh, A.
  • Gaussian‐basis LDA and GGA calculations for alkali‐metal equations of state
    Jaffe, J. E.; Lin, Z.; Hess, A. C.
  • Commentary: The materials project—A materials genome approach to accelerating materials innovation
    Jain, A.; Ong, S. P.; Hautier, G.; Chen, W.; Richards, W. D.; Dacek, S.; Cholia, S.; Gunter, D.; Skinner, D.; Ceder, G.
  • Extent of Fock‐exchange mixing for a hybrid van der Waals density functional?
    Jiao, Y.; Schröder, E.; Hyldgaard, P.
  • Improved Laplacian‐level meta‐GGA for the weakly‐nonlocal solid metals
    Kaplan, A. D.; Perdew, J. P.
  • Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)
    Kebede, G. G.; Spångberg, D.; Mitev, P. D.; Broqvist, P.; Hermansson, K.
  • Performance comparison of r2 SCAN and SCAN metaGGA density functionals for solid materials via an automated, high‐throughput computational workflow
    Kingsbury, R.; Gupta, A. S.; Bartel, C. J.; Munro, J. M.; Dwaraknath, S.; Horton, M.; Persson, K. A.
  • Extensive benchmarking of DFT+U calculations for predicting band gaps
    Kirchner‐Hall, N. E.; Zhao, W.; Xiong, Y.; Timrov, I.; Dabo, I.
  • The open quantum materials database (OQMD): Assessing the accuracy of DFT formation energies
    Kirklin, S.; Saal, J. E.; Meredig, B.; Thompson, A.; Doak, J. W.; Aykol, M.; Rühl, S.; Wolverton, C.
  • On the charge state of titanium in titanium dioxide
    Koch, D.; Manzhos, S.
  • Self‐consistent equations including exchange and correlation effects
    Kohn, W.; Sham, L. J.
  • Ab initio force constant approach to phonon dispersion relations of diamond and graphite
    Kresse, G.; Furthmüller, J.; Hafner, J.
  • Influence of the exchange screening parameter on the performance of screened hybrid functionals
    Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E.
  • Perovskite oxides: A review on a versatile material class for solar‐to‐fuel conversion processes
    Kubicek, M.; Bork, A. H.; Rupp, J. L.
  • Heterogeneous photocatalyst materials for water splitting
    Kudo, A.; Miseki, Y.
  • Perspective: Treating electron over‐delocalization with the DFT+U method
    Kulik, H. J.
  • Modeling water adsorption on rutile(110) using van der Waals density functional and DFT+U methods
    Kumar, N.; Kent, P. R. C.; Wesolowski, D. J.; Kubicki, J. D.
  • Molecular and solid‐state tests of density functional approximations: LSD, GGAs, and meta‐GGAs
    Kurth, S.; Perdew, J. P.; Blaha, P.
  • The computational materials repository
    Landis, D. D.; Hummelshøj, J. S.; Nestorov, S.; Greeley, J.; Dułak, M.; Bligaard, T.; Nørskov, J. K.; Jacobsen, K. W.
  • Development of the Colle‐Salvetti correlation‐energy formula into a functional of the electron density
    Lee, C.; Yang, W.; Parr, R. G.
  • Enhancing bifunctional electrocatalytic activities via metal d‐band center lift induced by oxygen vacancy on the subsurface of perovskites
    Lee, H.; Gwon, O.; Choi, K.; Zhang, L.; Zhou, J.; Park, J.; Yoo, J.‐W.; Wang, J.‐Q.; Lee, J. H.; Kim, G.
  • Applications of the generalized‐gradient approximation to atoms, clusters, and solids
    Lee, I.‐H.; Martin, R. M.
  • Systematic trends in the electronic structure parameters of the 4 d transition‐metal oxides SrMO3 (M= Zr, Mo, Ru, and Rh)
    Lee, Y.; Lee, J.; Noh, T.; Byun, D. Y.; Yoo, K. S.; Yamaura, K.; Takayama‐Muromachi, E.
  • Introducing DDEC6 atomic population analysis: Part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
    Limas, N. G.; Manz, T. A.
  • Composition dependent intrinsic defect structures in SrTiO3
    Liu, B.; Cooper, V. R.; Xu, H.; Xiao, H.; Zhang, Y.; Weber, W. J.
  • Hybrid density functional study on SrTiO3 for visible light photocatalysis
    Liu, P.; Nisar, J.; Pathak, B.; Ahuja, R.
  • First‐principles study of structural, electronic and optical properties of orthorhombic SrZrO3
    Liu, Q.‐J.; Liu, Z.‐T.; Liu, Y.‐F.; Feng, L.‐P.; Tian, H.; Ding, J.‐G.
  • Theory of lattice dynamics in the harmonic approximation
    Maradudin, A. A.; Montroll, E. W.; Weiss, G. H.; Ipatova, I.
  • Thirty years of density functional theory in computational chemistry: An overview and extensive assessment of 200 density functionals
    Mardirossian, N.; Head‐Gordon, M.
  • Comparative study of hybrid functionals applied to structural and electronic properties of semiconductors and insulators
    Matsushita, Y.‐I.; Nakamura, K.; Oshiyama, A.
  • Implementing and testing the AM05 spin density functional
    Mattsson, A. E.; Armiento, R.
  • The AM05 density functional applied to solids
    Mattsson, A. E.; Armiento, R.; Paier, J.; Kresse, G.; Wills, J. M.; Mattsson, T. R.
  • Water electrolysis on La1−xSrxCoO3−δ perovskite electrocatalysts
    Mefford, J. T.; Rong, X.; Abakumov, A. M.; Hardin, W. G.; Dai, S.; Kolpak, A. M.; Johnston, K. P.; Stevenson, K. J.
  • Supplementary material: Comment on regularized SCAN functional
    Mejia‐Rodriguez, D.; Trickey, S.
  • Meta‐GGA performance in solids at almost GGA cost
    Mejía‐Rodríguez, D.; Trickey, S.
  • Generalised Kramers‐Kronig formula for spatially dispersive media
    Melrose, D. B.; Stoneham, R. J.
  • A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces
    Mishra, A. K.; Roldan, A.; Leeuw, N. H.
  • Perovskites: Modern and ancient
    Mitchell, R. H.
  • Hydrogen: A sustainable energy carrier
    Møller, K. T.; Jensen, T. R.; Akiba, E.; Li, H.‐W.
  • Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol‐a polycarbonate
    Montanari, B.; Ballone, P.; Jones, R.
  • Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting
    Montoya, J. H.; Garcia‐Mota, M.; Nørskov, J. K.; Vojvodic, A.
  • Many‐electron self‐interaction error in approximate density functionals
    Mori‐Sánchez, P.; Cohen, A. J.; Yang, W.
  • Electronic population analysis on LCAO–MO molecular wave functions
    Mulliken, R. S.
  • The compressibility of media under extreme pressures
    Murnaghan, F.
  • On the prediction of band gaps from hybrid functional theory
    Muscat, J.; Wander, A.; Harrison, N.
  • Accounting for dispersion effects in the DFT framework of electrocatalysis: A hybrid solvation model‐based case study of the oxygen reduction reaction
    Nair, A. S.; Pathak, B.
  • Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA
    Narasimhan, S.; Gironcoli, S.
  • Ab initio thermodynamics of the hcp metals Mg, Ti, and Zr
    Nie, Y.; Xie, Y.
  • Descriptors for dielectric constants of perovskite‐type oxides by materials informatics with first‐principles density functional theory
    Noda, Y.; Otake, M.; Nakayama, M.
  • Understanding the pressure effect on the elastic, electronic, vibrational, and bonding properties of the CeScO3 perovskite
    Ouahrani, T.; Medjdoub, F.‐Z.; Gueddida, S.; Fernandez, A. l. L.; Franco, R.; Benkhettou, N.‐E.; Badawi, M.; Liang, A.; Gonzalez, J.; Errandonea, D.
  • Water oxidation chemistry of oxynitrides and oxides: Comparing NaTaO3 and SrTaO2N
    Ouhbi, H.; Aschauer, U.
  • First principles calculations on oxide‐based heterogeneous catalysts and photocatalysts: Problems and advances
    Pacchioni, G.
  • Screened hybrid density functionals applied to solids
    Paier, J.; Marsman, M.; Hummer, K.; Kresse, G.; Gerber, I. C.; Ángyán, J. G.
  • Why does the B3LYP hybrid functional fail for metals?
    Paier, J.; Marsman, M.; Kresse, G.
  • Direct evidence of boosted oxygen evolution over perovskite by enhanced lattice oxygen participation
    Pan, Y.; Xu, X.; Zhong, Y.; Ge, L.; Chen, Y.; Veder, J.‐P. M.; Guan, D.; O'Hayre, R.; Li, M.; Wang, G.; Wang, H.; Zhou, W.; Shao, Z.
  • Insights into renewable hydrogen energy: Recent advances and prospects
    Pareek, A.; Dom, R.; Gupta, J.; Chandran, J.; Adepu, V.; Borse, P. H.
  • Relevance of the Pauli kinetic energy density for semilocal functionals
    Patra, B.; Jana, S.; Constantin, L. A.; Samal, P.
  • Corrections to the born‐Oppenheimer approximation for a harmonic‐oscillator
    Patterson, C. W.
  • Application of the generalized‐gradient approximation to rare‐gas dimers
    Patton, D. C.; Pederson, M. R.
  • Simplified generalized‐gradient approximation and anharmonicity: Benchmark calculations on molecules
    Patton, D. C.; Porezag, D. V.; Pederson, M. R.
  • Accuracy of first‐principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian
    Paul, A.; Sun, J.; Perdew, J. P.; Waghmare, U. V.
  • Generalized gradient approximation made simple
    Perdew, J. P.; Burke, K.; Ernzerhof, M.
  • Accurate density functional with correct formal properties: A step beyond the generalized gradient approximation
    Perdew, J. P.; Kurth, S.; Zupan, A.; Blaha, P.
  • Workhorse semilocal density functional for condensed matter physics and quantum chemistry
    Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Constantin, L. A.; Sun, J.
  • Restoring the density‐gradient expansion for exchange in solids and surfaces
    Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Constantin, L. A.; Zhou, X.; Burke, K.
  • Accurate and simple analytic representation of the electron‐gas correlation energy
    Perdew, J. P.; Wang, Y.
  • Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
    Perdew, J. P.; Yue, W.
  • Self‐interaction correction to density‐functional approximations for many‐electron systems
    Perdew, J. P.; Zunger, A.
  • Calculation of band gaps in molecular crystals using hybrid functional theory
    Perger, W.
  • Unraveling the ground‐state structure of BaZrO3 by neutron scattering experiments and first‐principles calculations
    Perrichon, A.; Jedvik Granhed, E.; Romanelli, G.; Piovano, A.; Lindman, A.; Hyldgaard, P.; Wahnstrom, G.; Karlsson, M.
  • High‐throughput density‐functional perturbation theory phonons for inorganic materials
    Petretto, G.; Dwaraknath, S.; Miranda, P. C.; Winston, D.; Giantomassi, M.; Van Setten, M. J.; Gonze, X.; Persson, K. A.; Hautier, G.; Rignanese, G.‐M.
  • Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites
    Rehak, F. R.; Piccini, G.; Alessio, M.; Sauer, J.
  • Self‐consistent site‐dependent DFT+U study of stoichiometric and defective SrMnO3
    Ricca, C.; Timrov, I.; Cococcioni, M.; Marzari, N.; Aschauer, U.
  • Structural, electronic and optical properties of copper‐doped SrTiO3 perovskite: A DFT study
    Rizwan, M.; Ali, A.; Usman, Z.; Khalid, N.; Jin, H.; Cao, C.
  • Variation in electronic and optical responses due to phase transformation of SrZrO3 from cubic to orthorhombic under high pressure: A computational insight
    Rizwan, M.; Farman, M.; Akgül, A.; Usman, Z.; Anam, S.
  • Earth‐abundant catalysts for electrochemical and photoelectrochemical water splitting
    Roger, I.; Shipman, M. A.; Symes, M. D.
  • A fundamental relationship between reaction mechanism and stability in metal oxide catalysts for oxygen evolution
    Rong, X.; Parolin, J.; Kolpak, A. M.
  • Assessing the Perdew‐Burke‐Ernzerhof exchange‐correlation density functional revised for metallic bulk and surface systems
    Ropo, M.; Kokko, K.; Vitos, L.
  • A meta‐GGA made free of the order of limits anomaly
    Ruzsinszky, A.; Sun, J.; Xiao, B.; Csonka, G.
  • Materials design and discovery with high‐throughput density functional theory: The open quantum materials database (OQMD)
    Saal, J. E.; Kirklin, S.; Aykol, M.; Meredig, B.; Wolverton, C.
  • Density functionals for the strong‐interaction limit
    Seidl, M.; Perdew, J. P.; Kurth, S.
  • ABO3‐based photocatalysts for water splitting
    Shi, J.; Guo, L.
  • Modeling the electrochemical hydrogen oxidation and evolution reactions on the basis of density functional theory calculations
    Skúlason, E.; Tripkovic, V.; Björketun, M. E.; Gudmundsdóttir, S.; Karlberg, G.; Rossmeisl, J.; Bligaard, T.; Jónsson, H.; Nørskov, J. K.
  • Assessing a solids‐biased density‐gradient functional for actinide metals
    Söderlind, P.; Gonis, A.
  • Solar thermochemical production of hydrogen: A review
    Steinfeld, A.
  • Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
    Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J.
  • Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental‐phase reference energies
    Stevanović, V.; Lany, S.; Zhang, X.; Zunger, A.
  • DFT study of the stability of oxygen vacancy in cubic ABO3 perovskites
    Su, H.‐Y.; Sun, K.
  • Self‐consistent meta‐generalized gradient approximation within the projector‐augmented‐wave method
    Sun, J.; Marsman, M.; Csonka, G. I.; Ruzsinszky, A.; Hao, P.; Kim, Y.‐S.; Kresse, G.; Perdew, J. P.
  • Accurate first‐principles structures and energies of diversely bonded systems from an efficient density functional
    Sun, J.; Remsing, R. C.; Zhang, Y.; Sun, Z.; Ruzsinszky, A.; Peng, H.; Yang, Z.; Paul, A.; Waghmare, U.; Wu, X.
  • Strongly constrained and appropriately normed semilocal density functional
    Sun, J.; Ruzsinszky, A.; Perdew, J. P.
  • Density functionals that recognize covalent, metallic, and weak bonds
    Sun, J.; Xiao, B.; Fang, Y.; Haunschild, R.; Hao, P.; Ruzsinszky, A.; Csonka, G. I.; Scuseria, G. E.; Perdew, J. P.
  • Communication: Effect of the orbital‐overlap dependence in the meta generalized gradient approximation
    Sun, J.; Xiao, B.; Ruzsinszky, A.
  • Thermodynamics of doping and vacancy formation in BaZrO3 perovskite oxide from density functional calculations
    Sundell, P. G.; Björketun, M. E.; Wahnström, G.
  • Fermi level determination for charged systems via recursive density of states integration
    Tahini, H. A.; Tan, X.; Smith, S. C.
  • Defect engineering of photocatalysts by doping of aliovalent metal cations for efficient water splitting
    Takata, T.; Domen, K.
  • Climbing the density functional ladder: Nonempirical meta–generalized gradient approximation designed for molecules and solids
    Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E.
  • Evaluation of van der Waals density functionals for layered materials
    Tawfik, S. A.; Gould, T.; Stampfl, C.; Ford, M. J.
  • A DFT based method for calculating the surface energies of asymmetric MoP facets
    Tian, X.; Wang, T.; Fan, L.; Wang, Y.; Lu, H.; Mu, Y.
  • Distributions of phonon lifetimes in Brillouin zones
    Togo, A.; Chaput, L.; Tanaka, I.
  • Comparative DFT+ U and HSE study of the oxygen evolution electrocatalysis on perovskite oxides
    Tripkovic, V.; Hansen, H. A.; Garcia‐Lastra, J. M.; Vegge, T.
  • Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model
    Tsuzuki, S.; Lüthi, H. P.
  • Does DFT+U mimic hybrid density functionals?
    Verma, P.; Truhlar, D. G.
  • Perovskite materials Design for two‐Step SolarThermochemical redox cycles
    Vieten, J.
  • Materials design of perovskite solid solutions for thermochemical applications
    Vieten, J.; Bulfin, B.; Huck, P.; Horton, M.; Guban, D.; Zhu, L.; Lu, Y.; Persson, K. A.; Roeb, M.; Sattler, C.
  • Universal features of the equation of state of solids
    Vinet, P.; Rose, J. H.; Ferrante, J.; Smith, J. R.
  • SrTiO3 and BaTiO3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals
    Wahl, R.; Vogtenhuber, D.; Kresse, G.
  • Thermodynamics of wurtzite GaN from first‐principle calculation
    Wang, H.‐Y.; Xu, H.; Huang, T.‐T.; Deng, C.‐S.
  • Unraveling the mechanism of 720 nm sub‐band‐gap optical absorption of a Ta3N5 semiconductor photocatalyst: A hybrid‐DFT calculation
    Wang, J.; Ma, A.; Li, Z.; Jiang, J.; Feng, J.; Zou, Z.
  • Electronic structure and optical properties in alkaline‐earth metals (A=Mg, Ca, Ba) and Ir co‐doped SrTiO3: A DFT+U investigation
    Wang, Y.; Lian, W.; Liu, Y.
  • Bandgap engineering of organic semiconductors for highly efficient photocatalytic water splitting
    Wang, Y.; Silveri, F.; Bayazit, M. K.; Ruan, Q.; Li, Y.; Xie, J.; Catlow, C. R. A.; Tang, J.
  • Comparative study of benzene X (X=O2, N2, CO) complexes using density functional theory: The importance of an accurate exchange—correlation energy density at high reduced density gradients
    Wesolowski, T. A.; Parisel, O.; Ellinger, Y.; Weber, J.
  • A review on high‐temperature thermochemical energy storage based on metal oxides redox cycle
    Wu, S.; Zhou, C.; Doroodchi, E.; Nellore, R.; Moghtaderi, B.
  • First principles high throughput screening of oxynitrides for water‐splitting photocatalysts
    Wu, Y.; Lazic, P.; Hautier, G.; Persson, K.; Ceder, G.
  • More accurate generalized gradient approximation for solids
    Wu, Z.; Cohen, R. E.
  • Ab initio thermodynamics beyond the quasiharmonic approximation: W as a prototype
    Xiang, S. K.; Xi, F.; Bi, Y.; Xu, J.; Geng, H. Y.; Cai, L. C.; Jing, F. Q.
  • Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr
    Xiao, B.; Sun, J.; Ruzsinszky, A.; Feng, J.; Haunschild, R.; Scuseria, G. E.; Perdew, J. P.
  • Pressure induced electronic, optical and thermoelectric properties of cubic SrZrO3: DFT investigation
    Yaseen, M.; Shafiq, H.; Iqbal, J.; Batool, F.; Murtaza, A.; Iqbal, M.; Althib, H.; Ramay, S. M.; Mahmood, A.
  • Role of lattice oxygen participation in understanding trends in the oxygen evolution reaction on perovskites
    Yoo, J. S.; Rong, X.; Liu, Y.; Kolpak, A. M.
  • Generalized trends in the formation energies of perovskite oxides
    Zeng, Z.; Calle‐Vallejo, F.; Mogensen, M. B.; Rossmeisl, J.
  • Inorganic perovskite photocatalysts for solar energy utilization
    Zhang, G.; Liu, G.; Wang, L.; Irvine, J. T.
  • Thermodynamics from ab initio computations
    Zhang, W.; Smith, J. R.; Wang, X. G.
  • Computational screening of 2D materials and rational design of heterojunctions for water splitting photocatalysts
    Zhang, X.; Zhang, Z.; Wu, D.; Zhang, X.; Zhao, X.; Zhou, Z.
  • Describing van der Waals interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
    Zhang, Y.; Pan, W.; Yang, W.
  • Comparative first‐principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta‐GGA
    Zhang, Y.; Sun, J.; Perdew, J. P.; Wu, X.
  • Comment on “generalized gradient approximation made simple
    Zhang, Y.; Yang, W.
  • Stable surfaces that bind too tightly: Can range‐separated hybrids or DFT+U improve paradoxical descriptions of surface chemistry?
    Zhao, Q.; Kulik, H. J.
  • Approximate density functional theory as a practical tool in molecular energetics and dynamics
    Ziegler, T.
  • Revisiting the structural, electronic and photocatalytic properties of Ti and Zr based perovskites with meta‐GGA functionals of DFT
    Zulfiqar, W.; Alay‐e‐Abbas, S. M.; Abbas, G.; Laref, A.; Larsson, J. A.; Shaukat, A.