Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single-Atom Catalysts

Patel, Anjli M.; Ringe, Stefan; Siahrostami, Samira; Bajdich, Michal; Nørskov, Jens K.; Kulkarni, Ambarish R.

doi:10.1021/acs.jpcc.8b09430

Title: Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single-Atom Catalysts

Journal Article · 28 November 2018 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.8b09430 · OSTI ID:1493459

^[1]; Ringe, Stefan ^[1];

^[1];

^[2]; Nørskov, Jens K. ^[3]; Kulkarni, Ambarish R. ^[4]

Stanford Univ., Stanford, CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Technical Univ. of Denmark, Lyngby (Denmark)
Univ. of California, Davis, CA (United States)

Single-atom catalysts have recently emerged as promising low-cost alternatives to Pt for the oxygen reduction reaction (ORR). Given the unique properties that distinguish these systems from traditional transition-metal electrocatalysts, it is essential to benchmark and establish appropriate computational approaches to study these novel materials. Herein, we employ multiple levels of theory, including wave function methods, density functional theory (DFT), and classical simulations, to investigate Cu-modified covalent triazine framework catalysts (Cu/CTF). We consider three major aspects of treating this system computationally. First, we present a step-wise approach to predict the ORR mechanism and adsorbate coverages on Cu/CTF. We then benchmark various DFT methods to coupled-cluster theory with the domain-based local pair natural orbital approximation, which indicates that HSE06 and PBE0 hybrid functionals most accurately describe the adsorption energies of ORR adsorbates on Cu/CTF. We finally employ thermodynamic integration and other techniques to consider solvation effects, which play significant roles in predicting the energies of reaction intermediates and the overall ORR pathway. Lastly, our findings indicate that accurate descriptions of both the electronic structure and solvation are necessary to understand the ORR activity of Cu/CTF.

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1493459

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 51 Vol. 122; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (123)

Porous, Covalent Triazine-Based Frameworks Prepared by Ionothermal Synthesis Kuhn, Pierre; Antonietti, Markus; Thomas, Arne Angewandte Chemie International Edition, Vol. 47, Issue 18 https://doi.org/10.1002/anie.200705710	journal	April 2008
Copper-Modified Covalent Triazine Frameworks as Non-Noble-Metal Electrocatalysts for Oxygen Reduction Iwase, Kazuyuki; Yoshioka, Tatsuro; Nakanishi, Shuji Angewandte Chemie International Edition, Vol. 54, Issue 38 https://doi.org/10.1002/anie.201503637	journal	July 2015
Earth-Abundant Nanomaterials for Oxygen Reduction Xia, Wei; Mahmood, Asif; Liang, Zibin Angewandte Chemie International Edition, Vol. 55, Issue 8 https://doi.org/10.1002/anie.201504830	journal	December 2015
Reactivity Descriptors for the Activity of Molecular MN4 Catalysts for the Oxygen Reduction Reaction Zagal, José H.; Koper, Marc T. M. Angewandte Chemie International Edition, Vol. 55, Issue 47 https://doi.org/10.1002/anie.201604311	journal	September 2016
Single Cobalt Atoms with Precise N-Coordination as Superior Oxygen Reduction Reaction Catalysts Yin, Peiqun; Yao, Tao; Wu, Yuen Angewandte Chemie International Edition, Vol. 55, Issue 36 https://doi.org/10.1002/anie.201604802	journal	August 2016
Single-Atom Electrocatalysts Zhu, Chengzhou; Fu, Shaofang; Shi, Qiurong Angewandte Chemie International Edition, Vol. 56, Issue 45 https://doi.org/10.1002/anie.201703864	journal	October 2017
The Power of Single-Atom Catalysis Liang, Suxia; Hao, Ce; Shi, Yantao ChemCatChem, Vol. 7, Issue 17 https://doi.org/10.1002/cctc.201500363	journal	August 2015
Single Metal Atoms Anchored in Two-Dimensional Materials: Bifunctional Catalysts for Fuel Cell Applications Back, Seoin; Kulkarni, Ambarish R.; Siahrostami, Samira ChemCatChem, Vol. 10, Issue 14 https://doi.org/10.1002/cctc.201800447	journal	May 2018
Sulfur‐Linked Covalent Triazine Frameworks Doped with Coordinatively Unsaturated Cu(I) as Electrocatalysts for Oxygen Reduction Iwase, Kazuyuki; Kamiya, Kazuhide; Miyayama, Masaru ChemElectroChem, Vol. 5, Issue 5 https://doi.org/10.1002/celc.201701361	journal	January 2018
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Soft-core potentials in thermodynamic integration: Comparing one- and two-step transformations Steinbrecher, Thomas; Joung, InSuk; Case, David A. Journal of Computational Chemistry, Vol. 32, Issue 15 https://doi.org/10.1002/jcc.21909	journal	August 2011
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method Kumar, Shankar; Rosenberg, John M.; Bouzida, Djamal Journal of Computational Chemistry, Vol. 13, Issue 8 https://doi.org/10.1002/jcc.540130812	journal	October 1992
Density functional theory and the band gap problem Perdew, John P. International Journal of Quantum Chemistry, Vol. 28, Issue S19 https://doi.org/10.1002/qua.560280846	journal	March 1985
Achieving Chemical Accuracy with Coupled-Cluster Theory Lee, Timothy J.; Scuseria, Gustavo E. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy https://doi.org/10.1007/978-94-011-0193-6_2	book	January 1995
The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes Siegbahn, Per E. M. JBIC Journal of Biological Inorganic Chemistry, Vol. 11, Issue 6 https://doi.org/10.1007/s00775-006-0137-2	journal	July 2006
Trends in Adsorption Energies of the Oxygenated Species on Single Platinum Atom Embedded in Carbon Nanotubes Siahrostami, Samira; Li, Guo-Ling; Nørskov, Jens K. Catalysis Letters, Vol. 147, Issue 11 https://doi.org/10.1007/s10562-017-2200-8	journal	September 2017
Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations Beutler, Thomas C.; Mark, Alan E.; van Schaik, René C. Chemical Physics Letters, Vol. 222, Issue 6 https://doi.org/10.1016/0009-2614(94)00397-1	journal	June 1994
DFT study of stabilization effects on N-doped graphene for ORR catalysis Reda, Mateusz; Hansen, Heine Anton; Vegge, Tejs Catalysis Today, Vol. 312 https://doi.org/10.1016/j.cattod.2018.02.015	journal	August 2018
The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations Tripković, Vladimir; Skúlason, Egill; Siahrostami, Samira Electrochimica Acta, Vol. 55, Issue 27 https://doi.org/10.1016/j.electacta.2010.02.056	journal	November 2010
A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(111)-based polymer electrolyte membrane fuel cell de Morais, Rodrigo Ferreira; Sautet, Philippe; Loffreda, David Electrochimica Acta, Vol. 56, Issue 28 https://doi.org/10.1016/j.electacta.2011.05.109	journal	December 2011
Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study Yu, Liang; Pan, Xiulian; Cao, Xiaoming Journal of Catalysis, Vol. 282, Issue 1 https://doi.org/10.1016/j.jcat.2011.06.015	journal	August 2011
Highly active and stable single iron site confined in graphene nanosheets for oxygen reduction reaction Chen, Xiaoqi; Yu, Liang; Wang, Suheng Nano Energy, Vol. 32 https://doi.org/10.1016/j.nanoen.2016.12.056	journal	February 2017
Oxygen reduction and evolution at single-metal active sites: Comparison between functionalized graphitic materials and protoporphyrins Calle-Vallejo, F.; Martínez, J. I.; García-Lastra, J. M. Surface Science, Vol. 607 https://doi.org/10.1016/j.susc.2012.08.005	journal	January 2013
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
A fifth-order perturbation comparison of electron correlation theories Raghavachari, Krishnan; Trucks, Gary W.; Pople, John A. Chemical Physics Letters, Vol. 157, Issue 6 https://doi.org/10.1016/s0009-2614(89)87395-6	journal	May 1989
Two-dimensional materials confining single atoms for catalysis Wang, Yong; Zhang, Wenhua; Deng, Dehui Chinese Journal of Catalysis, Vol. 38, Issue 9 https://doi.org/10.1016/s1872-2067(17)62839-0	journal	September 2017
Biomolecular electrostatics and solvation: a computational perspective Ren, Pengyu; Chun, Jaehun; Thomas, Dennis G. Quarterly Reviews of Biophysics, Vol. 45, Issue 4 https://doi.org/10.1017/s003358351200011x	journal	November 2012
Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights Sperger, Theresa; Sanhueza, Italo A.; Kalvet, Indrek Chemical Reviews, Vol. 115, Issue 17 https://doi.org/10.1021/acs.chemrev.5b00163	journal	July 2015
Nonprecious Metal Catalysts for Oxygen Reduction in Heterogeneous Aqueous Systems Gewirth, Andrew A.; Varnell, Jason A.; DiAscro, Angela M. Chemical Reviews, Vol. 118, Issue 5 https://doi.org/10.1021/acs.chemrev.7b00335	journal	December 2017
Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction Kulkarni, Ambarish; Siahrostami, Samira; Patel, Anjli Chemical Reviews, Vol. 118, Issue 5 https://doi.org/10.1021/acs.chemrev.7b00488	journal	December 2017
Combining Wave Function Methods with Density Functional Theory for Excited States Ghosh, Soumen; Verma, Pragya; Cramer, Christopher J. Chemical Reviews, Vol. 118, Issue 15 https://doi.org/10.1021/acs.chemrev.8b00193	journal	April 2018
Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes Minenkov, Yury; Chermak, Edrisse; Cavallo, Luigi Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00584	journal	September 2015
Evaluation of the Performance of the B3LYP, PBE0, and M06 DFT Functionals, and DBLOC-Corrected Versions, in the Calculation of Redox Potentials and Spin Splittings for Transition Metal Containing Systems Coskun, Dilek; Jerome, Steven V.; Friesner, Richard A. Journal of Chemical Theory and Computation, Vol. 12, Issue 3 https://doi.org/10.1021/acs.jctc.5b00782	journal	February 2016
Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT Ringe, Stefan; Oberhofer, Harald; Hille, Christoph Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00435	journal	July 2016
Efficient Implicit Solvation Method for Full Potential DFT Sinstein, Markus; Scheurer, Christoph; Matera, Sebastian Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00297	journal	October 2017
Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor Heinen, Jurn; Burtch, Nicholas C.; Walton, Krista S. Journal of Chemical Theory and Computation, Vol. 13, Issue 8 https://doi.org/10.1021/acs.jctc.7b00310	journal	July 2017
Zeolite Adsorption Free Energies from ab Initio Potentials of Mean Force Li, Hui; Paolucci, Christopher; Schneider, William F. Journal of Chemical Theory and Computation, Vol. 14, Issue 2 https://doi.org/10.1021/acs.jctc.7b00716	journal	January 2018
Density Functional Theory Study of Iron Phthalocyanine Porous Layer Deposited on Graphene Substrate: A Pt-Free Electrocatalyst for Hydrogen Fuel Cells Mussell, Sean; Choudhury, Pabitra The Journal of Physical Chemistry C, Vol. 120, Issue 10 https://doi.org/10.1021/acs.jpcc.5b10327	journal	January 2016
Sensitivity of Density Functional Theory Methodology for Oxygen Reduction Reaction Predictions on Fe–N ₄ -Containing Graphitic Clusters McClure, Joshua P.; Borodin, Oleg; Olguin, Marco The Journal of Physical Chemistry C, Vol. 120, Issue 50 https://doi.org/10.1021/acs.jpcc.6b08498	journal	December 2016
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
Influence of Hubbard U Parameter in Simulating Adsorption and Reactivity on CuO: Combined Theoretical and Experimental Study Bhola, Kartavya; Varghese, Jithin John; Dapeng, Liu The Journal of Physical Chemistry C, Vol. 121, Issue 39 https://doi.org/10.1021/acs.jpcc.7b05385	journal	September 2017
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces Mallikarjun Sharada, Shaama; Bligaard, Thomas; Luntz, Alan C. The Journal of Physical Chemistry C, Vol. 121, Issue 36 https://doi.org/10.1021/acs.jpcc.7b05677	journal	September 2017
Theoretical Insights into a CO Dimerization Mechanism in CO ₂ Electroreduction Montoya, Joseph H.; Shi, Chuan; Chan, Karen The Journal of Physical Chemistry Letters, Vol. 6, Issue 11 https://doi.org/10.1021/acs.jpclett.5b00722	journal	May 2015
Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO ₂ : New Theoretical Insights from an Improved Electrochemical Model Goodpaster, Jason D.; Bell, Alexis T.; Head-Gordon, Martin The Journal of Physical Chemistry Letters, Vol. 7, Issue 8 https://doi.org/10.1021/acs.jpclett.6b00358	journal	April 2016
Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory Smith, Daniel G. A.; Burns, Lori A.; Patkowski, Konrad The Journal of Physical Chemistry Letters, Vol. 7, Issue 12 https://doi.org/10.1021/acs.jpclett.6b00780	journal	May 2016
DFT-Derived Force Fields for Modeling Hydrocarbon Adsorption in MIL-47(V) Kulkarni, Ambarish R.; Sholl, David S. Langmuir, Vol. 31, Issue 30 https://doi.org/10.1021/acs.langmuir.5b01193	journal	July 2015
Barriers of Electrochemical CO ₂ Reduction on Transition Metals Shi, Chuan; Chan, Karen; Yoo, Jong Suk Organic Process Research & Development, Vol. 20, Issue 8 https://doi.org/10.1021/acs.oprd.6b00103	journal	July 2016
Single Cobalt Atom and N Codoped Carbon Nanofibers as Highly Durable Electrocatalyst for Oxygen Reduction Reaction Cheng, Qingqing; Yang, Lijun; Zou, Liangliang ACS Catalysis, Vol. 7, Issue 10 https://doi.org/10.1021/acscatal.7b02326	journal	September 2017
Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene Kirk, Charlotte; Chen, Leanne D.; Siahrostami, Samira ACS Central Science, Vol. 3, Issue 12 https://doi.org/10.1021/acscentsci.7b00442	journal	November 2017
Single-Atomic Ruthenium Catalytic Sites on Nitrogen-Doped Graphene for Oxygen Reduction Reaction in Acidic Medium Zhang, Chenhao; Sha, Junwei; Fei, Huilong ACS Nano, Vol. 11, Issue 7 https://doi.org/10.1021/acsnano.7b02148	journal	June 2017
Quantum Mechanical Continuum Solvation Models Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto Chemical Reviews, Vol. 105, Issue 8 https://doi.org/10.1021/cr9904009	journal	August 2005
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
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials Manz, Thomas A.; Sholl, David S. Journal of Chemical Theory and Computation, Vol. 6, Issue 8 https://doi.org/10.1021/ct100125x	journal	July 2010
Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu ₂ O ₂ ) ²⁺ Core Revisited Liakos, Dimitrios G.; Neese, Frank Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct1006949	journal	April 2011
Practical Aspects of Free-Energy Calculations: A Review Hansen, Niels; van Gunsteren, Wilfred F. Journal of Chemical Theory and Computation, Vol. 10, Issue 7 https://doi.org/10.1021/ct500161f	journal	June 2014
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals Weymuth, Thomas; Couzijn, Erik P. A.; Chen, Peter Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct500248h	journal	July 2014
Prediction of Solvation Free Energies with Thermodynamic Integration Using the General Amber Force Field Martins, Silvia A.; Sousa, Sergio F.; Ramos, Maria João Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct500346y	journal	July 2014
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory Liakos, Dimitrios G.; Sparta, Manuel; Kesharwani, Manoj K. Journal of Chemical Theory and Computation, Vol. 11, Issue 4 https://doi.org/10.1021/ct501129s	journal	March 2015
Geometries of Transition-Metal Complexes from Density-Functional Theory Bühl, Michael; Kabrede, Hendrik Journal of Chemical Theory and Computation, Vol. 2, Issue 5 https://doi.org/10.1021/ct6001187	journal	June 2006
Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules Tirado-Rives, Julian; Jorgensen, William L. Journal of Chemical Theory and Computation, Vol. 4, Issue 2 https://doi.org/10.1021/ct700248k	journal	January 2008
Cu(I) or Cu(I)−Cu(II) Mixed-Valence Complexes of 2,4,6-Tri(2-pyridyl)-1,3,5-triazine: Syntheses, Structures, and Theoretical Study of the Hydrolytic Reaction Mechanism Zhou, Xiao-Ping; Li, Dan; Zheng, Shao-Liang Inorganic Chemistry, Vol. 45, Issue 18 https://doi.org/10.1021/ic060564p	journal	August 2006
Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes ^† Neese, Frank; Solomon, Edward I. Inorganic Chemistry, Vol. 37, Issue 26 https://doi.org/10.1021/ic980948i	journal	December 1998
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study Neese, Frank Journal of the American Chemical Society, Vol. 128, Issue 31 https://doi.org/10.1021/ja061798a	journal	August 2006
Analysis of Porphyrines as Catalysts for Electrochemical Reduction of O ₂ and Oxidation of H ₂ O Baran, Jakub D.; Grönbeck, Henrik; Hellman, Anders Journal of the American Chemical Society, Vol. 136, Issue 4 https://doi.org/10.1021/ja4060299	journal	January 2014
Molecule-Level g-C ₃ N ₄ Coordinated Transition Metals as a New Class of Electrocatalysts for Oxygen Electrode Reactions Zheng, Yao; Jiao, Yan; Zhu, Yihan Journal of the American Chemical Society, Vol. 139, Issue 9 https://doi.org/10.1021/jacs.6b13100	journal	February 2017
The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species Pliego, Josefredo R.; Riveros, José M. The Journal of Physical Chemistry A, Vol. 105, Issue 30 https://doi.org/10.1021/jp004192w	journal	August 2001
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
How Well Does Poisson−Boltzmann Implicit Solvent Agree with Explicit Solvent? A Quantitative Analysis Tan, Chunhu; Yang, Lijiang; Luo, Ray The Journal of Physical Chemistry B, Vol. 110, Issue 37 https://doi.org/10.1021/jp063479b	journal	September 2006
Catalytic Properties of Transition Metal–N ₄ Moieties in Graphene for the Oxygen Reduction Reaction: Evidence of Spin-Dependent Mechanisms Orellana, Walter The Journal of Physical Chemistry C, Vol. 117, Issue 19 https://doi.org/10.1021/jp4002115	journal	May 2013
Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction Sha, Yao; Yu, Ted H.; Liu, Yi The Journal of Physical Chemistry Letters, Vol. 1, Issue 5 https://doi.org/10.1021/jz9003153	journal	February 2010
Graphene Supported Co-g-C ₃ N ₄ as a Novel Metal–Macrocyclic Electrocatalyst for the Oxygen Reduction Reaction in Fuel Cells Liu, Qiao; Zhang, Junyan Langmuir, Vol. 29, Issue 11 https://doi.org/10.1021/la400003h	journal	March 2013
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
High performance platinum single atom electrocatalyst for oxygen reduction reaction Liu, Jing; Jiao, Menggai; Lu, Lanlu Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15938	journal	July 2017
Promotion of oxygen reduction by a bio-inspired tethered iron phthalocyanine carbon nanotube-based catalyst Cao, Ruiguo; Thapa, Ranjit; Kim, Hyejung Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3076	journal	June 2013
Platinum-modified covalent triazine frameworks hybridized with carbon nanoparticles as methanol-tolerant oxygen reduction electrocatalysts Kamiya, Kazuhide; Kamai, Ryo; Hashimoto, Kazuhito Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6040	journal	September 2014
Materials for solar fuels and chemicals Montoya, Joseph H.; Seitz, Linsey C.; Chakthranont, Pongkarn Nature Materials, Vol. 16, Issue 1 https://doi.org/10.1038/nmat4778	journal	December 2016
Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT Hansen, Heine A.; Rossmeisl, Jan; Nørskov, Jens K. Physical Chemistry Chemical Physics, Vol. 10, Issue 25 https://doi.org/10.1039/b803956a	journal	January 2008
Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions Calle-Vallejo, Federico; Martínez, José Ignacio; Rossmeisl, Jan Physical Chemistry Chemical Physics, Vol. 13, Issue 34 https://doi.org/10.1039/c1cp21228a	journal	January 2011
Catalytic activity of Co–N _x /C electrocatalysts for oxygen reduction reaction: a density functional theory study Kattel, Shyam; Atanassov, Plamen; Kiefer, Boris Phys. Chem. Chem. Phys., Vol. 15, Issue 1 https://doi.org/10.1039/c2cp42609a	journal	January 2013
Covalent organic frameworks (COFs): from design to applications Ding, San-Yuan; Wang, Wei Chem. Soc. Rev., Vol. 42, Issue 2 https://doi.org/10.1039/c2cs35072f	journal	January 2013
How covalence breaks adsorption-energy scaling relations and solvation restores them Calle-Vallejo, Federico; Krabbe, Alexander; García-Lastra, Juan M. Chemical Science, Vol. 8, Issue 1 https://doi.org/10.1039/c6sc02123a	journal	January 2017
A comprehensive review of Pt electrocatalysts for the oxygen reduction reaction: Nanostructure, activity, mechanism and carbon support in PEM fuel cells Sui, Sheng; Wang, Xiaoying; Zhou, Xintong Journal of Materials Chemistry A, Vol. 5, Issue 5 https://doi.org/10.1039/c6ta08580f	journal	January 2017
Boosting oxygen reduction catalysis with abundant copper single atom active sites Li, Feng; Han, Gao-Feng; Noh, Hyuk-Jun Energy & Environmental Science, Vol. 11, Issue 8 https://doi.org/10.1039/c8ee01169a	journal	January 2018
Transition metal anchored C ₂ N monolayers as efficient bifunctional electrocatalysts for hydrogen and oxygen evolution reactions Zhang, Xu; Chen, An; Zhang, Zihe Journal of Materials Chemistry A, Vol. 6, Issue 24 https://doi.org/10.1039/c8ta03302a	journal	January 2018
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution Iftimie, Radu; Salahub, Dennis; Schofield, Jeremy The Journal of Chemical Physics, Vol. 119, Issue 21 https://doi.org/10.1063/1.1622653	journal	December 2003
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew Horn, Hans W.; Swope, William C.; Pitera, Jed W. The Journal of Chemical Physics, Vol. 120, Issue 20 https://doi.org/10.1063/1.1683075	journal	May 2004
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems Goedecker, Stefan The Journal of Chemical Physics, Vol. 120, Issue 21 https://doi.org/10.1063/1.1724816	journal	June 2004
Statistical Mechanics of Fluid Mixtures Kirkwood, John G. The Journal of Chemical Physics, Vol. 3, Issue 5 https://doi.org/10.1063/1.1749657	journal	May 1935
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn Balabanov, Nikolai B.; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 123, Issue 6 https://doi.org/10.1063/1.1998907	journal	August 2005
Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods Balabanov, Nikolai B.; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 125, Issue 7 https://doi.org/10.1063/1.2335444	journal	August 2006
Comparison of free energy methods for molecular systems Ytreberg, F. Marty; Swendsen, Robert H.; Zuckerman, Daniel M. The Journal of Chemical Physics, Vol. 125, Issue 18 https://doi.org/10.1063/1.2378907	journal	November 2006
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
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
A Monte Carlo study of ion–water clusters Mruzik, Michael R.; Abraham, Farid F.; Schreiber, Donald E. The Journal of Chemical Physics, Vol. 64, Issue 2 https://doi.org/10.1063/1.432264	journal	January 1976
The finite difference thermodynamic integration, tested on calculating the hydration free energy difference between acetone and dimethylamine in water Mezei, M. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452357	journal	June 1987
Comparison of coupled‐cluster methods which include the effects of connected triple excitations Scuseria, Gustavo E.; Lee, Timothy J. The Journal of Chemical Physics, Vol. 93, Issue 8 https://doi.org/10.1063/1.459684	journal	October 1990
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes Goodpaster, Jason D.; Barnes, Taylor A.; Manby, Frederick R. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4770226	journal	December 2012
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Natural triple excitations in local coupled cluster calculations with pair natural orbitals Riplinger, Christoph; Sandhoefer, Barbara; Hansen, Andreas The Journal of Chemical Physics, Vol. 139, Issue 13 https://doi.org/10.1063/1.4821834	journal	October 2013
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4865107	journal	February 2014
Dispersion corrected RPBE studies of liquid water Forster-Tonigold, Katrin; Groß, Axel The Journal of Chemical Physics, Vol. 141, Issue 6 https://doi.org/10.1063/1.4892400	journal	August 2014
Unveiling the high-activity origin of single-atom iron catalysts for oxygen reduction reaction Yang, Liu; Cheng, Daojian; Xu, Haoxiang Proceedings of the National Academy of Sciences, Vol. 115, Issue 26 https://doi.org/10.1073/pnas.1800771115	journal	June 2018
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials Dubbeldam, David; Calero, Sofía; Ellis, Donald E. Molecular Simulation, Vol. 42, Issue 2 https://doi.org/10.1080/08927022.2015.1010082	journal	February 2015
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems Gunceler, Deniz; Letchworth-Weaver, Kendra; Sundararaman, Ravishankar Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 7 https://doi.org/10.1088/0965-0393/21/7/074005	journal	October 2013
Properties of metal–water interfaces studied from first principles Schnur, Sebastian; Groß, Axel New Journal of Physics, Vol. 11, Issue 12 https://doi.org/10.1088/1367-2630/11/12/125003	journal	December 2009
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/physrevb.44.943	journal	July 1991
Generalized Kohn-Sham schemes and the band-gap problem Seidl, A.; Görling, A.; Vogl, P. Physical Review B, Vol. 53, Issue 7 https://doi.org/10.1103/physrevb.53.3764	journal	February 1996
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
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
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
Adsorption trends for water, hydroxyl, oxygen, and hydrogen on transition-metal and platinum-skin surfaces Karlberg, G. S. Physical Review B, Vol. 74, Issue 15 https://doi.org/10.1103/physrevb.74.153414	journal	October 2006
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
First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO 2 ( 110 ) Stecher, Thomas; Reuter, Karsten; Oberhofer, Harald Physical Review Letters, Vol. 117, Issue 27 https://doi.org/10.1103/physrevlett.117.276001	journal	December 2016
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities Perdew, John P.; Levy, Mel Physical Review Letters, Vol. 51, Issue 20 https://doi.org/10.1103/physrevlett.51.1884	journal	November 1983
Density-Functional Theory of the Energy Gap Sham, L. J.; Schlüter, M. Physical Review Letters, Vol. 51, Issue 20 https://doi.org/10.1103/physrevlett.51.1888	journal	November 1983
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
Free Energy Simulations Mezei, M.; Beveridge, D. L. Annals of the New York Academy of Sciences, Vol. 482, Issue 1 Computer Simu https://doi.org/10.1111/j.1749-6632.1986.tb20933.x	journal	December 1986
Metal-organic frameworks and their derived materials for electrochemical energy storage and conversion: Promises and challenges Wu, Hao Bin; Lou, Xiong Wen (David) Science Advances, Vol. 3, Issue 12 https://doi.org/10.1126/sciadv.aap9252	journal	December 2017
Combining theory and experiment in electrocatalysis: Insights into materials design Seh, Zhi Wei; Kibsgaard, Jakob; Dickens, Colin F. Science, Vol. 355, Issue 6321 https://doi.org/10.1126/science.aad4998	journal	January 2017

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