Synergic Effects of Surface Chemistry and Applied Potentials on the Kinetics of the Electrocatalytic Oxygen Evolution Reaction in IrO2

Zhou, Zeying; Kan, Erjun; Deng, Kaiming; Ogitsu, Tadashi; Pham, Tuan Anh; Zhan, Cheng

doi:10.1021/acsaem.3c02136

Title: Synergic Effects of Surface Chemistry and Applied Potentials on the Kinetics of the Electrocatalytic Oxygen Evolution Reaction in IrO₂

Journal Article · 20 November 2023 · ACS Applied Energy Materials

DOI: https://doi.org/10.1021/acsaem.3c02136 · OSTI ID:2282837

Zhou, Zeying ^[1];

^[1]; Deng, Kaiming ^[1]; Ogitsu, Tadashi ^[2];

^[2];

^[3]

Nanjing University of Science and Technology (China)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Nanjing University of Science and Technology (China); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Improving the efficacy of the oxygen evolution reaction (OER) through water oxidation is critical for advancing photoelectrochemical water splitting. Among the catalysts, IrO₂ exhibits a high OER catalytic activity and stability under acidic conditions. The OER mechanism in this system has been a topic of intense research; however, many mechanistic understandings are lacking. In this work, we carried out first-principles calculations with an implicit solvation model at a constant potential to study the OER behavior on the IrO₂(110) surface. We find that the surface hydrogen coverage has a significant effect on OER kinetics and transition states. We then develop a microkinetics model that accounts for the continuous evolution of both OER activation energy and hydrogen coverage as a function of an applied potential. We show that this inclusion leads to significant improvement in the simulated Tafel plot compared to available experiments. In conclusion, our results point to a complex interplay between surface chemistry and the applied potential on OER kinetics.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Hydrogen Fuel Cell Technologies Office (HFTO); Natural Science Foundation of Jiangsu Province (NJUST)

Grant/Contract Number:: AC52-07NA27344; AC02-05CH11231; TSXK2022D002; BK20220929

OSTI ID:: 2282837

Report Number(s):: LLNL-JRNL-859620; 1090245

Journal Information:: ACS Applied Energy Materials, Vol. 6, Issue 23; ISSN 2574-0962

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (52)

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
Key role of chemistry versus bias in electrocatalytic oxygen evolution Nong, Hong Nhan; Falling, Lorenz J.; Bergmann, Arno Nature, Vol. 587, Issue 7834 https://doi.org/10.1038/s41586-020-2908-2	journal	November 2020
Electrocatalysis for the oxygen evolution reaction: recent development and future perspectives Suen, Nian-Tzu; Hung, Sung-Fu; Quan, Quan Chemical Society Reviews, Vol. 46, Issue 2 https://doi.org/10.1039/C6CS00328A	journal	January 2017
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
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
Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS ₂ Using Grand Canonical Potential Kinetics Huang, Yufeng; Nielsen, Robert J.; Goddard, William A. Journal of the American Chemical Society, Vol. 140, Issue 48 https://doi.org/10.1021/jacs.8b10016	journal	November 2018
RuO2 electronic structure and lattice strain dual engineering for enhanced acidic oxygen evolution reaction performance Qin, Yin; Yu, Tingting; Deng, Sihao Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-31468-0	journal	July 2022
Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment Steinmann, Stephan N.; Sautet, Philippe The Journal of Physical Chemistry C, Vol. 120, Issue 10 https://doi.org/10.1021/acs.jpcc.6b01938	journal	January 2016
Self-consistent continuum solvation (SCCS): The case of charged systems Dupont, C.; Andreussi, O.; Marzari, N. The Journal of Chemical Physics, Vol. 139, Issue 21 https://doi.org/10.1063/1.4832475	journal	December 2013
Dynamic Stability of Copper Single-Atom Catalysts under Working Conditions Bai, Xiaowan; Zhao, Xunhua; Zhang, Yehui Journal of the American Chemical Society, Vol. 144, Issue 37 https://doi.org/10.1021/jacs.2c07178	journal	September 2022
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
The Ir–OOOO–Ir transition state and the mechanism of the oxygen evolution reaction on IrO₂(110) Binninger, Tobias; Doublet, Marie-Liesse Energy & Environmental Science, Vol. 15, Issue 6 https://doi.org/10.1039/D2EE00158F	journal	January 2022
The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model Sundararaman, Ravishankar; Goddard, William A. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907731	journal	February 2015
Competition between Lattice Oxygen and Adsorbate Evolving Mechanisms in Rutile Ru-Based Oxide for the Oxygen Evolution Reaction Liu, Shangguo; Chang, Yaxiang; He, Na ACS Applied Materials & Interfaces, Vol. 15, Issue 16 https://doi.org/10.1021/acsami.3c02086	journal	April 2023
Beyond the Rate-Determining Step in the Oxygen Evolution Reaction over a Single-Crystalline IrO ₂ (110) Model Electrode: Kinetic Scaling Relations Exner, Kai S.; Over, Herbert ACS Catalysis, Vol. 9, Issue 8 https://doi.org/10.1021/acscatal.9b01564	journal	June 2019
Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO ₂ (110) Gauthier, Joseph A.; Dickens, Colin F.; Chen, Leanne D. The Journal of Physical Chemistry C, Vol. 121, Issue 21 https://doi.org/10.1021/acs.jpcc.7b02383	journal	May 2017
Iridium metallene oxide for acidic oxygen evolution catalysis Dang, Qian; Lin, Haiping; Fan, Zhenglong Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-26336-2	journal	October 2021
Mechanistic understanding of pH effects on the oxygen evolution reaction Fornaciari, Julie C.; Weng, Lien-Chun; Alia, Shaun M. Electrochimica Acta, Vol. 405 https://doi.org/10.1016/j.electacta.2021.139810	journal	February 2022
Iridium Oxide for the Oxygen Evolution Reaction: Correlation between Particle Size, Morphology, and the Surface Hydroxo Layer from Operando XAS Abbott, Daniel F.; Lebedev, Dmitry; Waltar, Kay Chemistry of Materials, Vol. 28, Issue 18 https://doi.org/10.1021/acs.chemmater.6b02625	journal	September 2016
Improving O2 production of WO3 photoanodes with IrO2 in acidic aqueous electrolyte Spurgeon, Joshua M.; Velazquez, Jesus M.; McDowell, Matthew T. Physical Chemistry Chemical Physics, Vol. 16, Issue 8 https://doi.org/10.1039/c3cp55527e	journal	January 2014
Self‐Reconstruction of Single‐Atom‐Thick A Layers in Nanolaminated MAX Phases for Enhanced Oxygen Evolution Hu, Chun; Dong, Huilong; Li, Youbing Advanced Functional Materials, Vol. 33, Issue 7 https://doi.org/10.1002/adfm.202211530	journal	December 2022
JDFTx: Software for joint density-functional theory Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A. SoftwareX, Vol. 6 https://doi.org/10.1016/j.softx.2017.10.006	journal	January 2017
Substantial Impact of Charge on Electrochemical Reactions of Two-Dimensional Materials Kim, Donghoon; Shi, Jianjian; Liu, Yuanyue Journal of the American Chemical Society, Vol. 140, Issue 29 https://doi.org/10.1021/jacs.8b03002	journal	June 2018
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Towards accurate prediction of catalytic activity in IrO ₂ nanoclusters via first principles-based variable charge force field Sen, F. G.; Kinaci, A.; Narayanan, B. Journal of Materials Chemistry A, Vol. 3, Issue 37 https://doi.org/10.1039/C5TA04678E	journal	January 2015
Simulation of Potential-Dependent Activation Energies in Electrocatalysis: Mechanism of O–O Bond Formation on RuO ₂ Duan, Zhiyao; Xiao, Penghao The Journal of Physical Chemistry C, Vol. 125, Issue 28 https://doi.org/10.1021/acs.jpcc.1c02998	journal	July 2021
Hybrid solvation models for bulk, interface, and membrane: Reference interaction site methods coupled with density functional theory Nishihara, S.; Otani, M. Physical Review B, Vol. 96, Issue 11 https://doi.org/10.1103/PhysRevB.96.115429	journal	September 2017
Improved modeling of electrified interfaces using the effective screening medium method Hamada, Ikutaro; Sugino, Osamu; Bonnet, Nicéphore Physical Review B, Vol. 88, Issue 15 https://doi.org/10.1103/PhysRevB.88.155427	journal	October 2013
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach Otani, M.; Sugino, O. Physical Review B, Vol. 73, Issue 11 https://doi.org/10.1103/PhysRevB.73.115407	journal	March 2006
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
Spatial Structure of Electrical Diffuse Layers in Highly Concentrated Electrolytes: A Modified Poisson–Nernst–Planck Approach Yochelis, Arik The Journal of Physical Chemistry C, Vol. 118, Issue 11 https://doi.org/10.1021/jp412616f	journal	March 2014
Ruthenium single-atom catalysis for electrocatalytic nitrogen reduction unveiled by grand canonical density functional theory Ji, Yujin; Li, Yifan; Dong, Huilong Journal of Materials Chemistry A, Vol. 8, Issue 39 https://doi.org/10.1039/D0TA06672A	journal	January 2020
Single-Atom Electrocatalysis for Hydrogen Evolution Based on the Constant Charge and Constant Potential Models Tan, Siyu; Ji, Yujin; Li, Youyong The Journal of Physical Chemistry Letters, Vol. 13, Issue 30 https://doi.org/10.1021/acs.jpclett.2c01288	journal	July 2022
The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO ₂ (110) Surface Ping, Yuan; Nielsen, Robert J.; Goddard, William A. Journal of the American Chemical Society, Vol. 139, Issue 1 https://doi.org/10.1021/jacs.6b07557	journal	December 2016
Synthesis and Activities of Rutile IrO ₂ and RuO ₂ Nanoparticles for Oxygen Evolution in Acid and Alkaline Solutions Lee, Youngmin; Suntivich, Jin; May, Kevin J. The Journal of Physical Chemistry Letters, Vol. 3, Issue 3 https://doi.org/10.1021/jz2016507	journal	January 2012
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
Physical Interpretation of Cyclic Voltammetry for Hybrid Pseudocapacitors Girard, Henri-Louis; Wang, Hainan; d’Entremont, Anna The Journal of Physical Chemistry C, Vol. 119, Issue 21 https://doi.org/10.1021/acs.jpcc.5b00641	journal	May 2015
Diffusion and Surface Segregation of Interstitial Ti Defects Induced by Electronic Metal–Support Interactions on a Au/TiO₂ Nanocatalyst Xia, Guang-Jie; Lee, Mal-Soon; Glezakou, Vassiliki-Alexandra ACS Catalysis, Vol. 12, Issue 8 https://doi.org/10.1021/acscatal.2c00159	journal	March 2022
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
Grand Canonical Ensemble Modeling of Electrochemical Interfaces Made Simple Xia, Zhaoming; Xiao, Hai Journal of Chemical Theory and Computation, Vol. 19, Issue 15 https://doi.org/10.1021/acs.jctc.3c00237	journal	July 2023
Discovery of Acid-Stable Oxygen Evolution Catalysts: High-Throughput Computational Screening of Equimolar Bimetallic Oxides Back, Seoin; Tran, Kevin; Ulissi, Zachary W. ACS Applied Materials & Interfaces, Vol. 12, Issue 34 https://doi.org/10.1021/acsami.0c11821	journal	August 2020
Origin of Selective Production of Hydrogen Peroxide by Electrochemical Oxygen Reduction Zhao, Xunhua; Liu, Yuanyue Journal of the American Chemical Society, Vol. 143, Issue 25 https://doi.org/10.1021/jacs.1c02186	journal	June 2021
Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning Ulissi, Zachary W.; Singh, Aayush R.; Tsai, Charlie The Journal of Physical Chemistry Letters, Vol. 7, Issue 19 https://doi.org/10.1021/acs.jpclett.6b01254	journal	September 2016
Operando XANES from first-principles and its application to iridium oxide Nattino, Francesco; Marzari, Nicola Physical Chemistry Chemical Physics, Vol. 22, Issue 19 https://doi.org/10.1039/C9CP06726D	journal	January 2020
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Revised self-consistent continuum solvation in electronic-structure calculations Andreussi, Oliviero; Dabo, Ismaila; Marzari, Nicola The Journal of Chemical Physics, Vol. 136, Issue 6 https://doi.org/10.1063/1.3676407	journal	February 2012
Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111) Xiao, Hai; Cheng, Tao; Goddard, William A. Journal of the American Chemical Society, Vol. 138, Issue 2 https://doi.org/10.1021/jacs.5b11390	journal	January 2016
Photochemical Route for Accessing Amorphous Metal Oxide Materials for Water Oxidation Catalysis Smith, Rodney D. L.; Prévot, Mathieu S.; Fagan, Randal D. Science, Vol. 340, Issue 6128 https://doi.org/10.1126/science.1233638	journal	March 2013
Quantum-continuum simulation of the electrochemical response of pseudocapacitor electrodes under realistic conditions Keilbart, Nathan; Okada, Yasuaki; Feehan, Aion Physical Review B, Vol. 95, Issue 11 https://doi.org/10.1103/PhysRevB.95.115423	journal	March 2017
Influence of Surface Adsorption on the Oxygen Evolution Reaction on IrO ₂ (110) Kuo, Ding-Yuan; Kawasaki, Jason K.; Nelson, Jocienne N. Journal of the American Chemical Society, Vol. 139, Issue 9 https://doi.org/10.1021/jacs.6b11932	journal	February 2017
Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge Letchworth-Weaver, Kendra; Arias, T. A. Physical Review B, Vol. 86, Issue 7 https://doi.org/10.1103/PhysRevB.86.075140	journal	August 2012
A simple method to approximate electrode potential-dependent activation energies using density functional theory Akhade, Sneha A.; Bernstein, Nicole J.; Esopi, Monica R. Catalysis Today, Vol. 288 https://doi.org/10.1016/j.cattod.2017.01.050	journal	June 2017

Similar Records

The reaction mechanism with free energy barriers at constant potentials for the oxygen evolution reaction at the IrO₂ (110) surface

Journal Article · 2016 · Journal of the American Chemical Society · OSTI ID:1346958

Ping, Yuan; Nielsen, Robert J.; Goddard, William A.

Unveiling the Role of Surface Ir-Oxo Species in O₂ Evolution at IrO₂ Electrocatalysts via Embedded Cluster Multireference Calculations

Journal Article · 2024 · Journal of Physical Chemistry. C · OSTI ID:2324807

Fasulo, Francesca; Mitra, Abhishek; Muñoz-García, Ana B.; +2 more

Design-controlled synthesis of IrO₂ sub-monolayers on Au nanoflowers: marrying plasmonic and electrocatalytic properties

Journal Article · 2020 · Nanoscale · OSTI ID:1676421

de Freitas, Isabel C.; Parreira, Luanna S.; Barbosa, Eduardo M.; +10 more

Related Subjects

08 HYDROGEN
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
oxygen evolution reaction
the first-principles simulation
grand-canonical density functional theory
iridium oxides
Tafel slope
polarization current simulation

Title: Synergic Effects of Surface Chemistry and Applied Potentials on the Kinetics of the Electrocatalytic Oxygen Evolution Reaction in IrO2

Citation Formats

References (52)

Similar Records

Related Subjects

Title: Synergic Effects of Surface Chemistry and Applied Potentials on the Kinetics of the Electrocatalytic Oxygen Evolution Reaction in IrO₂