Insight into hydrogen production through molecular simulation of an electrode-ionomer electrolyte system

Jones, R. E.; Tucker, W. C.; Mills, M. J.  L.; Mukerjee, S.

doi:10.1063/1.5097609

Title: Insight into hydrogen production through molecular simulation of an electrode-ionomer electrolyte system

Journal Article · 21 July 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5097609 · OSTI ID:1570272

^[1];

^[2]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Northeastern Univ., Boston, MA (United States)

In this work, we examine metal electrode-ionomer electrolyte systems at high voltage (negative surface charge) and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode interface investigated experimentally in the work of Bates et al. [J. Phys. Chem. C 119, 5467 (2015)] using a combination of first principles calculations and classical molecular dynamics. With this detailed molecular information, we explore the hypotheses posed in the work of Bates et al. In particular, we examine the response of the system to increased bias voltage and oxide coverage in terms of the potential profile, changes in solvation and species concentrations away from the electrode, surface concentrations, and orientation of water at reactive surface sites. Finally, we discuss this response in the context of hydrogen production.

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Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States); Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Office (EE-3F)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1570272

Report Number(s):: SAND--2019-10359J; 679028

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (64)

Simple theory of current fluctuations and noise in bridge-mediated nano-junctions Kornyshev, A. A.; Kuznetsov, A. M. Journal of Physics: Condensed Matter, Vol. 20, Issue 37 https://doi.org/10.1088/0953-8984/20/37/374103	journal	August 2008
Ueber einige Gesetze der Vertheilung elektrischer Ströme in körperlichen Leitern, mit Anwendung auf die thierisch-elektrischen Versuche (Schluss.) Helmholtz, H. Annalen der Physik und Chemie, Vol. 165, Issue 7 https://doi.org/10.1002/andp.18531650702	journal	January 1853
Elucidation of the Electrochemical Activation of Water over Pd by First Principles Filhol, Jean-Sébastien; Neurock, Matthew Angewandte Chemie, Vol. 118, Issue 3 https://doi.org/10.1002/ange.200502540	journal	January 2006
Enhancing the Alkaline Hydrogen Evolution Reaction Activity through the Bifunctionality of Ni(OH) ₂ /Metal Catalysts Danilovic, N.; Subbaraman, Ram; Strmcnik, D. Angewandte Chemie, Vol. 124, Issue 50 https://doi.org/10.1002/ange.201204842	journal	November 2012
Elucidation of the Electrochemical Activation of Water over Pd by First Principles Filhol, Jean-Sébastien; Neurock, Matthew Angewandte Chemie International Edition, Vol. 45, Issue 3 https://doi.org/10.1002/anie.200502540	journal	January 2006
Enhancing the Alkaline Hydrogen Evolution Reaction Activity through the Bifunctionality of Ni(OH) ₂ /Metal Catalysts Danilovic, N.; Subbaraman, Ram; Strmcnik, D. Angewandte Chemie International Edition, Vol. 51, Issue 50 https://doi.org/10.1002/anie.201204842	journal	November 2012
Zur Theorie der Elektrolytischen Doppelschicht Stern, Otto Zeitschrift für Elektrochemie und angewandte physikalische Chemie, Vol. 30, Issue 21-22 https://doi.org/10.1002/bbpc.192400182	journal	November 1924
The interaction of water with solid surfaces: Fundamental aspects Thiel, Patricia A.; Madey, Theodore E. Surface Science Reports, Vol. 7, Issue 6-8, p. 211-385 https://doi.org/10.1016/0167-5729(87)90001-x	journal	October 1987
On the pH dependence of electrochemical proton transfer barriers Rossmeisl, Jan; Chan, Karen; Skúlason, Egill Catalysis Today, Vol. 262 https://doi.org/10.1016/j.cattod.2015.08.016	journal	March 2016
Ionization of water in interfacial electric fields: An electrochemical view Stuve, Eric M. Chemical Physics Letters, Vol. 519-520 https://doi.org/10.1016/j.cplett.2011.09.040	journal	January 2012
Molecular dynamics simulations of an electrified water/Pt(111) interface using point charge dissociative water Yeh, Kuan-Yu; Janik, Michael J.; Maranas, Janna K. Electrochimica Acta, Vol. 101 https://doi.org/10.1016/j.electacta.2013.03.107	journal	July 2013
Structure of the electrical double layer at aqueous gold and silver interfaces for saline solutions Hughes, Zak E.; Walsh, Tiffany R. Journal of Colloid and Interface Science, Vol. 436 https://doi.org/10.1016/j.jcis.2014.08.045	journal	December 2014
A Gouy–Chapman–Stern model of the double layer at a (metal)/(ionic liquid) interface Oldham, Keith B. Journal of Electroanalytical Chemistry, Vol. 613, Issue 2 https://doi.org/10.1016/j.jelechem.2007.10.017	journal	February 2008
Water adsorption and the wetting of metal surfaces Hodgson, A.; Haq, S. Surface Science Reports, Vol. 64, Issue 9 https://doi.org/10.1016/j.surfrep.2009.07.001	journal	September 2009
Molecular simulation of the electrochemical double layer Spohr, E. Electrochimica Acta, Vol. 44, Issue 11 https://doi.org/10.1016/s0013-4686(98)00289-8	journal	January 1999
The interaction of water with solid surfaces: fundamental aspects revisited Henderson, M. Surface Science Reports, Vol. 46, Issue 1-8 https://doi.org/10.1016/s0167-5729(01)00020-6	journal	May 2002
Water Exchange at a Hydrated Platinum Electrode is Rare and Collective Limmer, David T.; Willard, Adam P.; Madden, Paul A. The Journal of Physical Chemistry C, Vol. 119, Issue 42 https://doi.org/10.1021/acs.jpcc.5b08137	journal	October 2015
Atomistic and Molecular Effects in Electric Double Layers at High Surface Charges Lee, Jonathan W.; Mani, Ali; Templeton, Jeremy A. Langmuir, Vol. 31, Issue 27 https://doi.org/10.1021/acs.langmuir.5b00215	journal	June 2015
Comparison of Molecular Dynamics with Classical Density Functional and Poisson–Boltzmann Theories of the Electric Double Layer in Nanochannels Lee, Jonathan W.; Nilson, Robert H.; Templeton, Jeremy A. Journal of Chemical Theory and Computation, Vol. 8, Issue 6 https://doi.org/10.1021/ct3001156	journal	May 2012
Comparison of Molecular and Primitive Solvent Models for Electrical Double Layers in Nanochannels Lee, Jonathan W.; Templeton, Jeremy A.; Mandadapu, Kranthi K. Journal of Chemical Theory and Computation, Vol. 9, Issue 7 https://doi.org/10.1021/ct4002043	journal	June 2013
Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111) Rossmeisl, Jan; Nørskov, Jens K.; Taylor, Christopher D. The Journal of Physical Chemistry B, Vol. 110, Issue 43 https://doi.org/10.1021/jp0631735	journal	November 2006
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations Skúlason, Egill; Tripkovic, Vladimir; Björketun, Mårten E. The Journal of Physical Chemistry C, Vol. 114, Issue 42 https://doi.org/10.1021/jp1048887	journal	October 2010
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations Skúlason, Egill; Tripkovic, Vladimir; Björketun, Mårten E. The Journal of Physical Chemistry C, Vol. 114, Issue 50 https://doi.org/10.1021/jp110913n	journal	November 2010
Correction to “Double-Layer in Ionic Liquids: Paradigm Change?” Kornyshev, A. A. The Journal of Physical Chemistry B, Vol. 117, Issue 44 https://doi.org/10.1021/jp410071c	journal	October 2013
The Electric Double Layer Has a Life of Its Own Merlet, Céline; Limmer, David T.; Salanne, Mathieu The Journal of Physical Chemistry C, Vol. 118, Issue 32 https://doi.org/10.1021/jp503224w	journal	June 2014
Composite Ni/NiO-Cr ₂ O ₃ Catalyst for Alkaline Hydrogen Evolution Reaction Bates, Michael K.; Jia, Qingying; Ramaswamy, Nagappan The Journal of Physical Chemistry C, Vol. 119, Issue 10 https://doi.org/10.1021/jp512311c	journal	February 2015
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A. The Journal of Physical Chemistry A, Vol. 112, Issue 5 https://doi.org/10.1021/jp709896w	journal	February 2008
Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials Heinz, Hendrik; Vaia, R. A.; Farmer, B. L. The Journal of Physical Chemistry C, Vol. 112, Issue 44 https://doi.org/10.1021/jp801931d	journal	October 2008
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins ^† MacKerell, A. D.; Bashford, D.; Bellott, M. The Journal of Physical Chemistry B, Vol. 102, Issue 18 https://doi.org/10.1021/jp973084f	journal	April 1998
Structure of Water at Charged Interfaces: A Molecular Dynamics Study Dewan, Shalaka; Carnevale, Vincenzo; Bankura, Arindam Langmuir, Vol. 30, Issue 27 https://doi.org/10.1021/la5011055	journal	June 2014
Improving the hydrogen oxidation reaction rate by promotion of hydroxyl adsorption Strmcnik, Dusan; Uchimura, Masanobu; Wang, Chao Nature Chemistry, Vol. 5, Issue 4 https://doi.org/10.1038/nchem.1574	journal	February 2013
A molecular perspective of water at metal interfaces Carrasco, Javier; Hodgson, Andrew; Michaelides, Angelos Nature Materials, Vol. 11, Issue 8 https://doi.org/10.1038/nmat3354	journal	July 2012
Recent strategies targeting efficient hydrogen production from chemical hydrogen storage materials over carbon-supported catalysts Navlani-García, Miriam; Mori, Kohsuke; Kuwahara, Yasutaka NPG Asia Materials, Vol. 10, Issue 4 https://doi.org/10.1038/s41427-018-0025-6	journal	April 2018
Mechanism of pore opening in the calcium-activated chloride channel TMEM16A Lam, Andy K. M.; Dutzler, Raimund Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-020-20788-8	journal	February 2021
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode Skúlason, Egill; Karlberg, Gustav S.; Rossmeisl, Jan Phys. Chem. Chem. Phys., Vol. 9, Issue 25 https://doi.org/10.1039/b700099e	journal	January 2007
Water at an electrochemical interface—a simulation study Willard, Adam P.; Reed, Stewart K.; Madden, Paul A. Faraday Discuss., Vol. 141 https://doi.org/10.1039/b805544k	journal	January 2009
Sur la constitution de la charge électrique à la surface d'un électrolyte Gouy, M. Journal de Physique Théorique et Appliquée, Vol. 9, Issue 1 https://doi.org/10.1051/jphystap:019100090045700	journal	January 1910
Polarization as a field variable from molecular dynamics simulations Mandadapu, Kranthi K.; Templeton, Jeremy A.; Lee, Jonathan W. The Journal of Chemical Physics, Vol. 139, Issue 5 https://doi.org/10.1063/1.4817004	journal	August 2013
Fluctuations of local electric field and dipole moments in water between metal walls Takae, Kyohei; Onuki, Akira The Journal of Chemical Physics, Vol. 143, Issue 15 https://doi.org/10.1063/1.4932972	journal	October 2015
Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic Limmer, David T.; Willard, Adam P.; Madden, Paul Proceedings of the National Academy of Sciences, Vol. 110, Issue 11 https://doi.org/10.1073/pnas.1301596110	journal	February 2013
LI. A contribution to the theory of electrocapillarity Chapman, David Leonard The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 25, Issue 148 https://doi.org/10.1080/14786440408634187	journal	April 1913
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Nonlinear electrostatics: the Poisson–Boltzmann equation Gray, C. G.; Stiles, P. J. European Journal of Physics, Vol. 39, Issue 5 https://doi.org/10.1088/1361-6404/aaca5a	journal	July 2018
Molecular-dynamics simulations of nickel oxide surfaces Oliver, P. M.; Watson, G. W.; Parker, S. C. Physical Review B, Vol. 52, Issue 7 https://doi.org/10.1103/physrevb.52.5323	journal	August 1995
First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure Taylor, Christopher D.; Wasileski, Sally A.; Filhol, Jean-Sebastien Physical Review B, Vol. 73, Issue 16 https://doi.org/10.1103/physrevb.73.165402	journal	April 2006
Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory Jinnouchi, Ryosuke; Anderson, Alfred B. Physical Review B, Vol. 77, Issue 24 https://doi.org/10.1103/physrevb.77.245417	journal	June 2008
Structural and dynamical characterization of water on the Au (100) and graphene surfaces: A molecular dynamics simulation approach Foroutan, Masumeh; Darvishi, Mehdi; Fatemi, S. Mahmood Physical Review E, Vol. 96, Issue 3 https://doi.org/10.1103/physreve.96.033312	journal	September 2017
Pentagons and Heptagons in the First Water Layer on Pt(111) Nie, S.; Feibelman, Peter J.; Bartelt, N. C. Physical Review Letters, Vol. 105, Issue 2 https://doi.org/10.1103/physrevlett.105.026102	journal	July 2010
Double Layer in Ionic Liquids: Overscreening versus Crowding Bazant, Martin Z.; Storey, Brian D.; Kornyshev, Alexei A. Physical Review Letters, Vol. 106, Issue 4 https://doi.org/10.1103/physrevlett.106.046102	journal	January 2011
Dissociative Chemisorption of O 2 Inducing Stress Corrosion Cracking in Silicon Crystals Gleizer, Anna; Peralta, Giovanni; Kermode, James R. Physical Review Letters, Vol. 112, Issue 11 https://doi.org/10.1103/physrevlett.112.115501	journal	March 2014
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
Cyclic Voltammograms for H on Pt(111) and Pt(100) from First Principles Karlberg, G. S.; Jaramillo, T. F.; Skúlason, E. Physical Review Letters, Vol. 99, Issue 12 https://doi.org/10.1103/physrevlett.99.126101	journal	September 2007
Special Issue on the Hydrogen Economy Rahman, Saifur; Andrews, Clinton J. Proceedings of the IEEE, Vol. 94, Issue 10 https://doi.org/10.1109/jproc.2006.883713	journal	October 2006
Enhancing Hydrogen Evolution Activity in Water Splitting by Tailoring Li+-Ni(OH)2-Pt Interfaces Subbaraman, R.; Tripkovic, D.; Strmcnik, D. Science, Vol. 334, Issue 6060 https://doi.org/10.1126/science.1211934	journal	December 2011
Electrode Dynamics from First Principles Otani, Minoru; Hamada, Ikutaro; Sugino, Osamu Journal of the Physical Society of Japan, Vol. 77, Issue 2 https://doi.org/10.1143/jpsj.77.024802	journal	February 2008
First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111) Janik, Michael J.; Taylor, Christopher D.; Neurock, Matthew Journal of The Electrochemical Society, Vol. 156, Issue 1 https://doi.org/10.1149/1.3008005	journal	January 2009
Analysis of Double Layer and Adsorption Effects at the Alkaline Polymer Electrolyte-Electrode Interface Ünlü, Murat; Abbott, Daniel; Ramaswamy, Nagappan Journal of The Electrochemical Society, Vol. 158, Issue 11 https://doi.org/10.1149/2.075111jes	journal	January 2011
Computer Simulation Using Particles Hockney, R. W.; Eastwood, J. W. https://doi.org/10.1201/9780367806934	book	January 1988
Computer Simulation Using Particles Hockney, R.; Eastwood, J. CRC Press https://doi.org/10.1201/9781439822050	book	January 1988
Water at an electrochemical interface - a simulation study Willard, Adam P.; Reed, Stewart K.; Madden, Paul A. arXiv https://doi.org/10.48550/arxiv.0804.2891	text	January 2008
Double layer in ionic liquids: Overscreening vs. crowding Bazant, Martin Z.; Storey, Brian D.; Kornyshev, Alexei A. arXiv https://doi.org/10.48550/arxiv.1010.3490	text	January 2010
A molecular perspective of water at metal interfaces Carrasco, Javier; Hodgson, Andrew; Michaelides, Angelos arXiv https://doi.org/10.48550/arxiv.1301.7200	text	January 2013
The electric double layer has a life of its own Merlet, Céline; Limmer, David T.; Salanne, Mathieu arXiv https://doi.org/10.48550/arxiv.1404.0343	text	January 2014
Fluctuations of local electric field and dipole moments in water between metal walls Takae, Kyohei; Onuki, Akira arXiv https://doi.org/10.48550/arxiv.1508.04316	text	January 2015

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Title: Insight into hydrogen production through molecular simulation of an electrode-ionomer electrolyte system

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