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Functional Independent Scaling Relation For ORR/OER Catalysts
R. Christensen, H. A. Hansen, Colin F. Dickens, J. Nørskov, T. Vegge
Published 2016 · Chemistry
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A widely used adsorption energy scaling relation between OH* and OOH* intermediates in the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), has previously been determined using density functional theory and shown to dictate a minimum thermodynamic overpotential for both reactions. Here, we show that the oxygen–oxygen bond in the OOH* intermediate is, however, not well described with the previously used class of exchange-correlation functionals. By quantifying and correcting the systematic error, an improved description of gaseous peroxide species versus experimental data and a reduction in calculational uncertainty is obtained. For adsorbates, we find that the systematic error largely cancels the vdW interaction missing in the original determination of the scaling relation. An improved scaling relation, which is fully independent of the applied exchange–correlation functional, is obtained and found to differ by 0.1 eV from the original. This largely confirms that, although obtained wit...
This paper references
Higher-accuracy van der Waals density functional
Kyuho Lee (2010)
Density-functional exchange-energy approximation with correct asymptotic behavior.
Introducing structural sensitivity into adsorption-energy scaling relations by means of coordination numbers.
Federico Calle-Vallejo (2015)
Generalized Gradient Approximation Made Simple.
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data.
A. Tkatchenko (2009)
Advances in electrocatalysts for oxygen evolution reaction of water electrolysis-from metal oxides to carbon nanotubes
Y. Cheng (2015)
Beyond the volcano limitations in electrocatalysis--oxygen evolution reaction.
Niels Bendtsen Halck (2014)
The density functional formalism, its applications and prospects
R. O. Jones (1989)
Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis
V. Viswanathan (2013)
Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction
Siddharth Deshpande (2016)
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces
V. Viswanathan (2012)
Theoretical evidence for low kinetic overpotentials in Li-O2 electrochemistry.
J. Hummelshøj (2013)
Van der Waals density functionals applied to solids
Jivr'i Klimevs (2011)
Universality in Oxygen Evolution
I. C. Man (2011)
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional
Felix Studt (2012)
Projector augmented-wave method.
Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations
R. Christensen (2015)
Reproducibility in density functional theory calculations of solids
K. Lejaeghere (2016)
Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
J. P. P. Ramalho (2013)
Electrolysis of water on (oxidized) metal surfaces
J. Rossmeisl (2005)
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
J. Wellendorff (2012)
From ultrasoft pseudopotentials to the projector augmented-wave method
G. Kresse (1999)
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts.
J. Greeley (2009)
Enthalpies of formation and bond dissociation energies of lower alkyl hydroperoxides and related hydroperoxy and alkoxy radicals.
J. M. Simmie (2008)
Functional Independent Scaling Relation for ORR / OER Catalysts
J. K. Nørskov (2016)
Understanding the electrocatalysis of oxygen reduction on platinum and its alloys
I. Stephens (2012)
Electron Transfer and Catalytic Mechanism of Organic Molecule-Adsorbed Graphene Nanoribbons as Efficient Catalysts for Oxygen Reduction and Evolution Reactions
Zhenghang Zhao (2016)
First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
M. Sabbe (2012)
The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu‐Based Catalysts
Felix Studt (2015)
Precise oxygen evolution catalysts: Status and opportunities
Lena Trotochaud (2014)
First Principles Kinetic Modeling in Heterogeneous Catalysis: An Industrial Perspective on Best Practice, Gaps and Needs
M. Sabbe (2012)
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
B. Hammer (1999)
Electrolysis of Water on (Oxidized
J. Rossmeisl (2005)
derstanding the Electrocatalysis of Oxygen Reduction on Platinum and Its Alloys
I. E. L. Stephens (2012)
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Developments and perspectives of oxide-based catalysts for the oxygen evolution reaction
E. Fabbri (2014)
Electrocatalyst approaches and challenges for automotive fuel cells
M. Debe (2012)
Nanoscale stabilization of sodium oxides: implications for Na-O2 batteries.
Shinyoung Kang (2014)
In Theory and Experiment in Electrocatalysis; Balbuena
J. A. Keith (2010)
Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis
M. T. Koper (2011)
Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid.
Jong Suk Yoo (2016)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
J. Nørskov (2004)
Electrolysis of water on oxide surfaces
J. Rossmeisl (2007)
van der Waals density functional for general geometries.
M. Dion (2004)
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
J. Wellendorff (2015)
Accurate Molecular Van Der Waals Interactions from GroundState Electron Density and Free-Atom
A. Tkatchenko (2009)
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design.
Jeffrey P Greeley (2016)
Identifying systematic DFT errors in catalytic reactions
R. Christensen (2015)
Recent advancements in Pt and Pt-free catalysts for oxygen reduction reaction.
Y. Nie (2015)
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
I. Man (2011)
Formation energies of group I and II metal oxides using random phase approximation
J. Yan (2013)
Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis
M. Koper (2013)
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Cation insertion to break the activity/stability relationship for highly active oxygen evolution reaction catalyst
Chunzhen Yang (2020)
Computational framework for a systematic investigation of anionic redox process in Li-rich compounds
A. Tygesen (2020)
Importance of Dispersion and Relativistic Effects for ORR Overpotential Calculation on Pt(111) surface
A. S. Nair (2019)
Computational Screening of Doped α-MnO2 Catalysts for the Oxygen Evolution Reaction.
V. Tripkovic (2018)
Enabling Direct H2O2 Production in Acidic Media through Rational Design of Transition Metal Single Atom Catalyst
J. Gao (2020)
Design strategies for developing non-precious metal based bi-functional catalysts for alkaline electrolyte based zinc–air batteries
C. Han (2019)
Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship.
Patrick Gono (2020)
A perspective on inverse design of battery interphases using multi-scale modelling, experiments and generative deep learning
A. Bhowmik (2019)
A Theoretical Investigation into the Role of Surface Defects for Oxygen Evolution on RuO2
Colin F. Dickens (2017)
The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN4 doped graphene
X. Chen (2019)
Recent Advances in Non‐Noble Bifunctional Oxygen Electrocatalysts toward Large‐Scale Production
K. Zeng (2020)
Oxygen Reduction by Homogeneous Molecular Catalysts and Electrocatalysts.
Michael L Pegis (2018)
Facile one-pot synthesis of layered double hydroxides nanosheets with oxygen vacancies grown on carbon nanotubes for efficient oxygen evolution reaction
Wang He (2020)
Thermodynamic assessment of the oxygen reduction activity in aqueous solutions.
V. Tripkovic (2017)
Materials Acceleration Platform: Accelerating Advanced Energy Materials Discovery by Integrating High-Throughput Methods and Artificial Intelligence.
Alán Aspuru-Guzik (2018)
An essential descriptor for the oxygen evolution reaction on reducible metal oxide surfaces† †Electronic supplementary information (ESI) available: Computational methods. See DOI: 10.1039/c8sc04521f
Xiang Huang (2019)
Towards identifying the active sites on RuO2(110) in catalyzing oxygen evolution
R. Rao (2017)
The role of uncertainty quantification and propagation in accelerating the discovery of electrochemical functional materials
Gregory Houchins (2019)
A sulfonated cobalt phthalocyanine/carbon nanotube hybrid as a bifunctional oxygen electrocatalyst.
C. Li (2019)
Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides
G. Houchins (2020)
Penta-coordinated transition metal macrocycles as electrocatalysts for the oxygen reduction reaction
Joseph Govan (2020)
N-doped Graphene Supported on Metal-iron Carbide as a Catalyst for the Oxygen Reduction Reaction: Density Functional Theory Study.
Tipaporn Patniboon (2020)
Uncertainty quantification in multiscale stochastic models of catalytic reactions
M. Núñez (2018)
Biomimicking vitamin B12. A Co phthalocyanine pyridine axial ligand coordinated catalyst for the oxygen reduction reaction
J. Riquelme (2018)
Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides.
Joseph H. Montoya (2018)
Strategies to Break the Scaling Relation toward Enhanced Oxygen Electrocatalysis
Zhen-feng Huang (2019)
Improving the Activity of M-N4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption.
Katrine L. Svane (2019)
Nonprecious metal phosphides as catalysts for hydrogen evolution, oxygen reduction and evolution reactions
Y. Lv (2017)
Partially Dissociated Water Dimers at the Water–Hematite Interface
Z. Jakub (2019)
Design of Efficient Bifunctional Oxygen Reduction/Evolution Electrocatalyst: Recent Advances and Perspectives
Zhen-feng Huang (2017)
Robust Active Site Design of Single-Atom Catalysts for Electrochemical Ammonia Synthesis
Lance Kavalsky (2020)
CoOx/CoNy nanoparticles encapsulated carbon-nitride nanosheets as an efficiently trifunctional electrocatalyst for overall water splitting and Zn-air battery
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