Functional Independent Scaling Relation for ORR/OER Catalysts

Christensen, Rune; Hansen, Heine A.; Dickens, Colin F.; Nørskov, Jens K.; Vegge, Tejs

doi:10.1021/acs.jpcc.6b09141

Title: Functional Independent Scaling Relation for ORR/OER Catalysts

Journal Article · Tue Oct 11 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b09141· OSTI ID:1360208

Christensen, Rune ^[1]; Hansen, Heine A. ^[1]; Dickens, Colin F. ^[2]; Nørskov, Jens K. ^[2]; Vegge, Tejs ^[1]

Technical Univ. of Denmark, Lyngby (Denmark). Dept. of Energy Conversion and Storage
SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis; Stanford Univ., CA (United States). Dept. of Chemical Engineering

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. Lastly, this largely confirms that, although obtained with a method suffering from systematic errors, the previously obtained scaling relation is applicable for predictions of catalytic activity.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515; 9455

OSTI ID:: 1360208

Journal Information:: Journal of Physical Chemistry. C, Vol. 120, Issue 43; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 99 works

Citation information provided by
Web of Science

References (45)

Recent advancements in Pt and Pt-free catalysts for oxygen reduction reaction Nie, Yao; Li, Li; Wei, Zidong Chemical Society Reviews, Vol. 44, Issue 8 https://doi.org/10.1039/C4CS00484A	journal	January 2015
Precise oxygen evolution catalysts: Status and opportunities Trotochaud, Lena; Boettcher, Shannon W. Scripta Materialia, Vol. 74 https://doi.org/10.1016/j.scriptamat.2013.07.019	journal	March 2014
Developments and perspectives of oxide-based catalysts for the oxygen evolution reaction Fabbri, E.; Habereder, A.; Waltar, K. Catal. Sci. Technol., Vol. 4, Issue 11 https://doi.org/10.1039/C4CY00669K	journal	January 2014
Advances in electrocatalysts for oxygen evolution reaction of water electrolysis-from metal oxides to carbon nanotubes Cheng, Yi; Jiang, San Ping Progress in Natural Science: Materials International, Vol. 25, Issue 6 https://doi.org/10.1016/j.pnsc.2015.11.008	journal	December 2015
Electrocatalyst approaches and challenges for automotive fuel cells Debe, Mark K. Nature, Vol. 486, Issue 7401 https://doi.org/10.1038/nature11115	journal	June 2012
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts Greeley, J.; Stephens, I. E. L.; Bondarenko, A. S. Nature Chemistry, Vol. 1, Issue 7, p. 552-556 https://doi.org/10.1038/nchem.367	journal	September 2009
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode Nørskov, J. K.; Rossmeisl, J.; Logadottir, A. The Journal of Physical Chemistry B, Vol. 108, Issue 46 https://doi.org/10.1021/jp047349j	journal	November 2004
Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis Koper, Marc T. M. Journal of Electroanalytical Chemistry, Vol. 660, Issue 2 https://doi.org/10.1016/j.jelechem.2010.10.004	journal	September 2011
Electrolysis of water on (oxidized) metal surfaces Rossmeisl, J.; Logadottir, A.; Nørskov, J. K. Chemical Physics, Vol. 319, Issue 1-3, p. 178-184 https://doi.org/10.1016/j.chemphys.2005.05.038	journal	December 2005
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces Man, Isabela C.; Su, Hai‐Yan; Calle‐Vallejo, Federico ChemCatChem, Vol. 3, Issue 7 https://doi.org/10.1002/cctc.201000397	journal	March 2011
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces Viswanathan, Venkatasubramanian; Hansen, Heine Anton; Rossmeisl, Jan ACS Catalysis, Vol. 2, Issue 8 https://doi.org/10.1021/cs300227s	journal	July 2012
Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction Halck, Niels Bendtsen; Petrykin, Valery; Krtil, Petr Phys. Chem. Chem. Phys., Vol. 16, Issue 27 https://doi.org/10.1039/c4cp00571f	journal	January 2014
Electrolysis of water on oxide surfaces Rossmeisl, J.; Qu, Z. -W.; Zhu, H. Journal of Electroanalytical Chemistry, Vol. 607, Issue 1-2 https://doi.org/10.1016/j.jelechem.2006.11.008	journal	September 2007
Electron Transfer and Catalytic Mechanism of Organic Molecule-Adsorbed Graphene Nanoribbons as Efficient Catalysts for Oxygen Reduction and Evolution Reactions Zhao, Zhenghang; Zhang, Lipeng; Xia, Zhenhai The Journal of Physical Chemistry C, Vol. 120, Issue 4 https://doi.org/10.1021/acs.jpcc.5b09611	journal	January 2016
Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers Calle-Vallejo, Federico; Loffreda, David; Koper, Marc T. M. Nature Chemistry, Vol. 7, Issue 5 https://doi.org/10.1038/nchem.2226	journal	April 2015
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design Greeley, Jeffrey Annual Review of Chemical and Biomolecular Engineering, Vol. 7, Issue 1 https://doi.org/10.1146/annurev-chembioeng-080615-034413	journal	June 2016
Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction Deshpande, Siddharth; Kitchin, John R.; Viswanathan, Venkatasubramanian ACS Catalysis, Vol. 6, Issue 8 https://doi.org/10.1021/acscatal.6b00509	journal	July 2016
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis Koper, Marc T. M. Chemical Science, Vol. 4, Issue 7 https://doi.org/10.1039/c3sc50205h	journal	January 2013
Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis Viswanathan, Venkatasubramanian; Hansen, Heine Anton Topics in Catalysis, Vol. 57, Issue 1-4 https://doi.org/10.1007/s11244-013-0171-6	journal	October 2013
Understanding the electrocatalysis of oxygen reduction on platinum and its alloys Stephens, Ifan E. L.; Bondarenko, Alexander S.; Grønbjerg, Ulrik Energy & Environmental Science, Vol. 5, Issue 5 https://doi.org/10.1039/c2ee03590a	journal	January 2012
Reproducibility in density functional theory calculations of solids Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T. Science, Vol. 351, Issue 6280 https://doi.org/10.1126/science.aad3000	journal	March 2016
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235149	journal	June 2012
Identifying systematic DFT errors in catalytic reactions Christensen, Rune; Hansen, Heine A.; Vegge, Tejs Catalysis Science & Technology, Vol. 5, Issue 11 https://doi.org/10.1039/C5CY01332A	journal	January 2015
Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid Yoo, Jong Suk; Christensen, Rune; Vegge, Tejs ChemSusChem, Vol. 9, Issue 4 https://doi.org/10.1002/cssc.201501197	journal	December 2015
The density functional formalism, its applications and prospects Jones, R. O.; Gunnarsson, O. Reviews of Modern Physics, Vol. 61, Issue 3 https://doi.org/10.1103/RevModPhys.61.689	journal	July 1989
Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations Christensen, Rune; Hummelshøj, Jens S.; Hansen, Heine A. The Journal of Physical Chemistry C, Vol. 119, Issue 31 https://doi.org/10.1021/acs.jpcc.5b05968	journal	July 2015
Theoretical evidence for low kinetic overpotentials in Li-O ₂ electrochemistry Hummelshøj, J. S.; Luntz, A. C.; Nørskov, J. K. The Journal of Chemical Physics, Vol. 138, Issue 3 https://doi.org/10.1063/1.4773242	journal	January 2013
Nanoscale Stabilization of Sodium Oxides: Implications for Na–O ₂ Batteries Kang, ShinYoung; Mo, Yifei; Ong, Shyue Ping Nano Letters, Vol. 14, Issue 2 https://doi.org/10.1021/nl404557w	journal	January 2014
Formation energies of group I and II metal oxides using random phase approximation Yan, Jun; Hummelshøj, Jens S.; Nørskov, Jens K. Physical Review B, Vol. 87, Issue 7 https://doi.org/10.1103/PhysRevB.87.075207	journal	February 2013
Enthalpies of Formation and Bond Dissociation Energies of Lower Alkyl Hydroperoxides and Related Hydroperoxy and Alkoxy Radicals Simmie, John M.; Black, Gráinne; Curran, Henry J. The Journal of Physical Chemistry A, Vol. 112, Issue 22 https://doi.org/10.1021/jp711360z	journal	June 2008
First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs Sabbe, Maarten K.; Reyniers, Marie-Françoise; Reuter, Karsten Catalysis Science & Technology, Vol. 2, Issue 10 https://doi.org/10.1039/c2cy20261a	journal	January 2012
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
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
Higher-accuracy van der Waals density functional Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.081101	journal	August 2010
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals Wellendorff, Jess; Silbaugh, Trent L.; Garcia-Pintos, Delfina Surface Science, Vol. 640 https://doi.org/10.1016/j.susc.2015.03.023	journal	October 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
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
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional Studt, Felix; Abild-Pedersen, Frank; Varley, Joel B. Catalysis Letters, Vol. 143, Issue 1 https://doi.org/10.1007/s10562-012-0947-5	journal	December 2012
The Mechanism of CO and CO ₂ Hydrogenation to Methanol over Cu-Based Catalysts Studt, Felix; Behrens, Malte; Kunkes, Edward L. ChemCatChem, Vol. 7, Issue 7 https://doi.org/10.1002/cctc.201500123	journal	March 2015
Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples Ramalho, João P. Prates; Gomes, José R. B.; Illas, Francesc RSC Advances, Vol. 3, Issue 32 https://doi.org/10.1039/c3ra40713f	journal	January 2013
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Tkatchenko, Alexandre; Scheffler, Matthias Physical Review Letters, Vol. 102, Issue 7 https://doi.org/10.1103/PhysRevLett.102.073005	journal	February 2009

Cited By (17)

Design of Efficient Bifunctional Oxygen Reduction/Evolution Electrocatalyst: Recent Advances and Perspectives Huang, Zhen-Feng; Wang, Jiong; Peng, Yuecheng Advanced Energy Materials, Vol. 7, Issue 23 https://doi.org/10.1002/aenm.201700544	journal	July 2017
Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO ₃ oxides Montoya, Joseph H.; Doyle, Andrew D.; Nørskov, Jens K. Physical Chemistry Chemical Physics, Vol. 20, Issue 5 https://doi.org/10.1039/c7cp06539f	journal	January 2018
Improving the Activity of M−N ₄ Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption Svane, Katrine L.; Reda, Mateusz; Vegge, Tejs ChemSusChem, Vol. 12, Issue 23 https://doi.org/10.1002/cssc.201902443	journal	November 2019
The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN4 doped graphene Chen, Xin; Ge, Fan; Chen, Tingting Journal of Molecular Modeling, Vol. 25, Issue 7 https://doi.org/10.1007/s00894-019-4071-y	journal	June 2019
Nonprecious metal phosphides as catalysts for hydrogen evolution, oxygen reduction and evolution reactions Lv, Yang; Wang, Xianbao Catalysis Science & Technology, Vol. 7, Issue 17 https://doi.org/10.1039/c7cy00715a	journal	January 2017
An essential descriptor for the oxygen evolution reaction on reducible metal oxide surfaces Huang, Xiang; Wang, Jiong; Tao, Hua Bing Chemical Science, Vol. 10, Issue 11 https://doi.org/10.1039/c8sc04521f	journal	January 2019
Penta-coordinated transition metal macrocycles as electrocatalysts for the oxygen reduction reaction Govan, Joseph; Orellana, Walter; Zagal, José H. Journal of Solid State Electrochemistry https://doi.org/10.1007/s10008-019-04489-x	journal	January 2020
Towards identifying the active sites on RuO ₂ (110) in catalyzing oxygen evolution Rao, Reshma R.; Kolb, Manuel J.; Halck, Niels Bendtsen Energy & Environmental Science, Vol. 10, Issue 12 https://doi.org/10.1039/c7ee02307c	journal	January 2017
Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides Houchins, Gregory; Viswanathan, Venkatasubramanian Journal of The Electrochemical Society, Vol. 167, Issue 7 https://doi.org/10.1149/2.0062007jes	journal	January 2020
A sulfonated cobalt phthalocyanine/carbon nanotube hybrid as a bifunctional oxygen electrocatalyst Li, Chuan; Huang, Tianxiang; Huang, Zhaodi Dalton Transactions, Vol. 48, Issue 46 https://doi.org/10.1039/c9dt03360b	journal	January 2019
Undesired Bulk Oxidation of LiMn ₂ O ₄ Increases Overpotential of Electrocatalytic Water Oxidation in Lithium Hydroxide Electrolytes Baumung, Max; Kollenbach, Leon; Xi, Lifei ChemPhysChem, Vol. 20, Issue 22 https://doi.org/10.1002/cphc.201900601	journal	August 2019
N‐Doped Graphene Supported on Metal‐Iron Carbide as a Catalyst for the Oxygen Reduction Reaction: Density Functional Theory Study Patniboon, Tipaporn; Hansen, Heine Anton ChemSusChem, Vol. 13, Issue 5 https://doi.org/10.1002/cssc.201903035	journal	January 2020
Design strategies for developing non-precious metal based bi-functional catalysts for alkaline electrolyte based zinc–air batteries Han, Chao; Li, Weijie; Liu, Hua-Kun Materials Horizons, Vol. 6, Issue 9 https://doi.org/10.1039/c9mh00502a	journal	January 2019
Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions Shang, Rui; Steinmann, Stephan N.; Xu, Bo-Qing Catalysis Science & Technology, Vol. 10, Issue 4 https://doi.org/10.1039/c9cy01935a	journal	January 2020
Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides Houchins, Gregory; Viswanathan, Venkatasubramanian arXiv https://doi.org/10.48550/arxiv.1805.08171	text	January 2018
Cation insertion to break the activity/stability relationship for highly active oxygen evolution reaction catalyst Yang, Chunzhen; Rousse, Gwenaëlle; Louise Svane, Katrine Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15231-x	journal	March 2020
Oxygen Reduction Reaction at Penta-Coordinated Co Phthalocyanines Viera, Marco; Riquelme, Jorge; Aliaga, Carolina Frontiers in Chemistry, Vol. 8 https://doi.org/10.3389/fchem.2020.00022	journal	January 2020

Similar Records

Interfacial Engineering of W ₂ N/WC Heterostructures Derived from Solid‐State Synthesis: A Highly Efficient Trifunctional Electrocatalyst for ORR, OER, and HER

Journal Article · Mon Nov 18 00:00:00 EST 2019 · Advanced Materials · OSTI ID:1360208

Diao, Jinxiang; Qiu, Yu; Liu, Shuangquan; +6 more

Functionalization of 2D materials for enhancing OER/ORR catalytic activity in Li–oxygen batteries

Journal Article · Tue Aug 13 00:00:00 EDT 2019 · Communications Chemistry · OSTI ID:1360208

Ostadhossein, Alireza; Guo, Jack; Simeski, Filip; +1 more

How to Chemically Tailor Metal-Porphyrin-Like Active Sites on Carbon Nanotubes and Graphene for Minimal Overpotential in the Electrochemical Oxygen Evolution and Oxygen Reduction Reactions

Journal Article · Mon Dec 15 00:00:00 EST 2014 · Journal of Physical Chemistry. C · OSTI ID:1360208

Cheng, Mu-Jeng; Head-Gordon, Martin; Bell, Alexis T.

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Functional Independent Scaling Relation for ORR/OER Catalysts

Citation Formats

References (45)

Cited By (17)

Similar Records

Related Subjects