Journal ArticleDOI
Ab Initio Thermodynamics and Kinetics of the Lattice Oxygen Evolution Reaction in Iridium Oxides
TLDR
Iridium-oxide-based catalysts are among the most active and stable materials for the anodic oxygen evolution reaction (OER) in acidic media, but even their longevity represents an important issue.Abstract:
Iridium-oxide-based catalysts are among the most active and stable materials for the anodic oxygen evolution reaction (OER) in acidic media, but even their longevity represents an important issue. ...read more
Citations
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Journal ArticleDOI
Fundamental Studies of Planar Single-Crystalline Oxide Model Electrodes (RuO2, IrO2) for Acidic Water Splitting
Journal ArticleDOI
Increased Ir–Ir Interaction in Iridium Oxide during the Oxygen Evolution Reaction at High Potentials Probed by Operando Spectroscopy
Steffen Czioska,Alexey Boubnov,Daniel Escalera-López,Janis Geppert,Alexandra Zagalskaya,Philipp Röse,Erisa Saraçi,Vitaly Alexandrov,Ulrike Krewer,Serhiy Cherevko,Jan-Dierk Grunwaldt +10 more
TL;DR: In this article, the structure of IrO$2}$ during the oxygen evolution reaction (OER) was studied by operando X-ray absorption spectroscopy (XAS) at the Ir L$3}$-edge to gain insight into the processes that occur during the electrocatalytic reaction at the anode during water electrolysis.
Journal ArticleDOI
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis
Richard Tran,Janice Lan,Muhammed Shuaibi,Siddharth Goyal,Brandon Wood,Abhishek Das,Javier Heras-Domingo,Adeesh Kolluru,Ammar Rizvi,Nima Shoghi,Anuroop Sriram,Zachary W. Ulissi,C. Lawrence Zitnick +12 more
TL;DR: The Open Catalyst 2022 (OC22) dataset is developed, consisting of 62,521 Density Functional Theory (DFT) relaxations across a range of oxide materials, coverages, and adsorbates, and whether combining datasets leads to better results, even if they contain different materials or adsorbate is studied.
Journal ArticleDOI
Why the breaking of the OOH versus OH scaling relation might cause decreased electrocatalytic activity
TL;DR: In this article, the authors introduced kinetics into the thermodynamics-based concept of scaling relations and showed that the breaking of the OER scaling relation could be accompanied by decreased electrocatalytic activity.
Low-dimensional non-metal catalysts: principles for regulating p-orbital-dominated reactivity
TL;DR: In this paper, the p-block elements serve as active sites for catalytic activation in low-dimensional non-metal materials for clean energy production, including carbon, silicon, oxide, boron, and phosphorus-based nanostructures.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Jens K. Nørskov,Jan Rossmeisl,and Ashildur Logadottir,L. Lindqvist,John R. Kitchin,Thomas Bligaard,Hannes Jónsson +6 more
TL;DR: In this paper, the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations was analyzed and a detailed description of the free energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias was presented.
Journal ArticleDOI
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
Isabela C. Man,Hai-Yan Su,Federico Calle-Vallejo,Heine Anton Hansen,José I. Martínez,Nilay İnoğlu,John R. Kitchin,Thomas F. Jaramillo,Jens K. Nørskov,Jan Rossmeisl +9 more
TL;DR: In this article, a large database of HO* and HOO* adsorption energies on oxide surfaces was used to analyze the reaction free energy diagrams of all the oxides in a general way.
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