Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution.
Alexis Grimaud,Kevin J. May,Christopher E. Carlton,Yueh-Lin Lee,Marcel Risch,Wesley T. Hong,Jigang Zhou,Yang Shao-Horn +7 more
TLDR
The versatility of the perovskite structure is exploited to search for oxide catalysts that are both active and stable and can be explained by having the O p-band centre neither too close nor too far from the Fermi level, which is computed from ab initio studies.Abstract:
The electronic structure of transition metal oxides governs the catalysis of many central reactions for energy storage applications such as oxygen electrocatalysis. Here we exploit the versatility of the perovskite structure to search for oxide catalysts that are both active and stable. We report double perovskites (Ln₀.₅Ba₀.₅)CoO(₃-δ) (Ln=Pr, Sm, Gd and Ho) as a family of highly active catalysts for the oxygen evolution reaction upon water oxidation in alkaline solution. These double perovskites are stable unlike pseudocubic perovskites with comparable activities such as Ba₀.₅Sr₀.₅Co₀.₈Fe₀.₂O(₃-δ) which readily amorphize during the oxygen evolution reaction. The high activity and stability of these double perovskites can be explained by having the O p-band centre neither too close nor too far from the Fermi level, which is computed from ab initio studies.read more
Citations
More filters
PatentDOI
Metal-free bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactions
TL;DR: A mesoporous carbon foam co-doped with nitrogen and phosphorus that has a large surface area and good electrocatalytic properties for both ORR and OER and is tested as an air electrode for primary and rechargeable Zn-air batteries.
Journal ArticleDOI
Insight on Tafel slopes from a microkinetic analysis of aqueous electrocatalysis for energy conversion.
TL;DR: Detailed kinetic analyses of aqueous electrochemistry involving gaseous H2 or O2 involving hydrogen evolution reaction, hydrogen oxidation reaction, oxygen reduction reaction, and oxygen evolution reaction are revisited and the limitation of Butler-Volmer expression in electrocatalysis is discussed.
Journal ArticleDOI
Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis
Wesley T. Hong,Marcel Risch,Kelsey A. Stoerzinger,Alexis Grimaud,Jin Suntivich,Yang Shao-Horn +5 more
TL;DR: In this article, the state-of-the-art understanding of non-precious transition metal oxides that catalyze the oxygen reduction and evolution reactions is discussed, with an outlook on the opportunities in future research within this rapidly developing field.
Journal ArticleDOI
A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction
Linsey C. Seitz,Colin F. Dickens,Colin F. Dickens,Kazunori Nishio,Kazunori Nishio,Yasuyuki Hikita,Joseph Montoya,Andrew D. Doyle,Charlotte Kirk,Aleksandra Vojvodic,Harold Y. Hwang,Harold Y. Hwang,Jens K. Nørskov,Jens K. Nørskov,Thomas F. Jaramillo,Thomas F. Jaramillo +15 more
TL;DR: The IrOx/SrIrO3 catalyst outperforms known IrOx and ruthenium oxide (RuOx) systems, the only other OER catalysts that have reasonable activity in acidic electrolyte.
Journal ArticleDOI
Transition-Metal (Co, Ni, and Fe)-Based Electrocatalysts for the Water Oxidation Reaction
Lei Han,Shaojun Dong,Erkang Wang +2 more
TL;DR: Recent progress on the design, synthesis, and application of OER electrocatalysts based on transition-metal elements, including Co, Ni, and Fe, is summarized, and some invigorating perspectives on the future developments are provided.
References
More filters
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
Journal ArticleDOI
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
Sergei L. Dudarev,Gianluigi A. Botton,Sergey Y. Savrasov,Colin J. Humphreys,Adrian P. Sutton +4 more
TL;DR: In this article, the authors improved the description of both electron energy loss spectra and parameters characterizing the structural stability of the material compared with local spin density functional theory by taking better account of electron correlations in the $3d$ shell of metal ions in nickel oxide.