Strong correlations between structural order and passive state at water–copper oxide interfaces

Narayanan, Badri; Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.; Ramanathan, Shriram

doi:10.1016/j.electacta.2015.03.221

Title: Strong correlations between structural order and passive state at water–copper oxide interfaces

Journal Article · Thu Oct 01 00:00:00 EDT 2015 · Electrochimica Acta

DOI:https://doi.org/10.1016/j.electacta.2015.03.221· OSTI ID:1247172

; Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.; Ramanathan, Shriram

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02–06CH11357; AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1247172

Journal Information:: Electrochimica Acta, Journal Name: Electrochimica Acta Vol. 179 Journal Issue: C; ISSN 0013-4686

Publisher:: ElsevierCopyright Statement

Country of Publication:: United Kingdom

Language:: English

Citation Metrics:

Cited by: 6 works

Citation information provided by
Web of Science

References (54)

Effect of Surface Pretreatment on the Underpaint Corrosion of AA2024-T3 at Various Temperatures Little, D. A.; Jakab, M. A.; Scully, J. R. CORROSION, Vol. 62, Issue 4 https://doi.org/10.5006/1.3280663	journal	April 2006
Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases van Duin, Adri C. T.; Bryantsev, Vyacheslav S.; Diallo, Mamadou S. The Journal of Physical Chemistry A, Vol. 114, Issue 35 https://doi.org/10.1021/jp102272z	journal	September 2010
Catalysis and corrosion: the theoretical surface-science context Stampfl, Catherine; Veronica Ganduglia-Pirovano, M.; Reuter, Karsten Surface Science, Vol. 500, Issue 1-3 https://doi.org/10.1016/S0039-6028(01)01551-5	journal	March 2002
Chloride ions induce order-disorder transition at water-oxide interfaces Deshmukh, Sanket; Kamath, Ganesh; Ramanathan, Shriram Physical Review E, Vol. 88, Issue 6 https://doi.org/10.1103/PhysRevE.88.062119	journal	December 2013
Mineral–water interfacial structures revealed by synchrotron X-ray scattering Fenter, Paul; Sturchio, Neil C. Progress in Surface Science, Vol. 77, Issue 5-8 https://doi.org/10.1016/j.progsurf.2004.12.001	journal	January 2004
The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics Goddard, William A. FUNDAMENTAL PHYSICS OF FERROELECTRICS 2002, AIP Conference Proceedings https://doi.org/10.1063/1.1499551	conference	January 2002
Hydrogen-Bond Dynamics near a Micellar Surface: Origin of the Universal Slow Relaxation at Complex Aqueous Interfaces Balasubramanian, Sundaram; Pal, Subrata; Bagchi, Biman Physical Review Letters, Vol. 89, Issue 11 https://doi.org/10.1103/PhysRevLett.89.115505	journal	August 2002
Water DynamicsThe Effects of Ions and Nanoconfinement Park, Sungnam; Moilanen, David E.; Fayer, M. D. The Journal of Physical Chemistry B, Vol. 112, Issue 17 https://doi.org/10.1021/jp7121856	journal	May 2008
A Point Defect Model for Anodic Passive Films Lin, L. F. Journal of The Electrochemical Society, Vol. 128, Issue 6 https://doi.org/10.1149/1.2127592	journal	January 1981
A Point Defect Model for Anodic Passive Films Chao, C. Y. Journal of The Electrochemical Society, Vol. 128, Issue 6 https://doi.org/10.1149/1.2127591	journal	January 1981
Charge equilibration for molecular dynamics simulations Rappe, Anthony K.; Goddard, William A. The Journal of Physical Chemistry, Vol. 95, Issue 8 https://doi.org/10.1021/j100161a070	journal	April 1991
Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces Argyris, Dimitrios; Tummala, Naga Rajesh; Striolo, Alberto The Journal of Physical Chemistry C, Vol. 112, Issue 35 https://doi.org/10.1021/jp803234a	journal	July 2008
Water and Halide Adsorption to Corrosion Surfaces: Molecular Simulations of Atmospheric Interactions with Aluminum Oxyhydroxide and Gold Criscenti, Louise J.; Cygan, Randall T.; Kooser, Ara S. Chemistry of Materials, Vol. 20, Issue 14 https://doi.org/10.1021/cm702781r	journal	July 2008
Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S. Physical Chemistry Chemical Physics, Vol. 14, Issue 44 https://doi.org/10.1039/c2cp42308a	journal	January 2012
Effect of Nanoscale Confinement on Freezing of Modified Water at Room Temperature and Ambient Pressure Deshmukh, Sanket; Kamath, Ganesh; Sankaranarayanan, Subramanian K. R. S. ChemPhysChem, Vol. 15, Issue 8 https://doi.org/10.1002/cphc.201400016	journal	April 2014
Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride Rahaman, Obaidur; van Duin, Adri C. T.; Bryantsev, Vyacheslav S. The Journal of Physical Chemistry A, Vol. 114, Issue 10 https://doi.org/10.1021/jp9090415	journal	March 2010
Chlorination of the Cu(110) Surface and Copper Nanoparticles: A Density Functional Theory Study Suleiman, Ibrahim A.; Radny, Marian W.; Gladys, Michael J. The Journal of Physical Chemistry C, Vol. 115, Issue 27 https://doi.org/10.1021/jp2036372	journal	June 2011
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
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface Suleiman, Ibrahim A.; Radny, Marian W.; Gladys, Michael J. Physical Chemistry Chemical Physics, Vol. 13, Issue 21 https://doi.org/10.1039/c0cp02211j	journal	January 2011
Influence of surface orientation and defects on early-stage oxidation and ultrathin oxide growth on pure copper Jeon, Byoungseon; Sankaranarayanan, Subramanian K. R. S.; van Duin, Adri C. T. Philosophical Magazine, Vol. 91, Issue 32 https://doi.org/10.1080/14786435.2011.598881	journal	November 2011
Initial corrosion observed on the atomic scale Renner, F. U.; Stierle, A.; Dosch, H. Nature, Vol. 439, Issue 7077 https://doi.org/10.1038/nature04465	journal	February 2006
Computer Models of Crystal Growth Gilmer, G. H. Science, Vol. 208, Issue 4442 https://doi.org/10.1126/science.208.4442.355	journal	April 1980
The entry of chloride ions into passive films on nickel studied by spectroscopic (ESCA) and nuclear (36Cl radiotracer) methods Marcus, P.; Herbelin, J. -M. Corrosion Science, Vol. 34, Issue 7 https://doi.org/10.1016/0010-938X(93)90293-P	journal	July 1993
The Point Defect Model for the Passive State Macdonald, Digby D. Journal of The Electrochemical Society, Vol. 139, Issue 12 https://doi.org/10.1149/1.2069096	journal	January 1992
A reactive force field for lithium–aluminum silicates with applications to eucryptite phases Narayanan, Badri; van Duin, Adri C. T.; Kappes, Branden B. Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 1 https://doi.org/10.1088/0965-0393/20/1/015002	journal	November 2011
Sudden Onset of Pitting Corrosion on Stainless Steel as a Critical Phenomenon Punckt, C. Science, Vol. 305, Issue 5687 https://doi.org/10.1126/science.1101358	journal	August 2004
Atomic-scale structure of the orthoclase (001)–water interface measured with high-resolution X-ray reflectivity Fenter, P.; Teng, H.; Geissbühler, P. Geochimica et Cosmochimica Acta, Vol. 64, Issue 21 https://doi.org/10.1016/S0016-7037(00)00455-5	journal	November 2000
Role of Solvation Dynamics and Local Ordering of Water in Inducing Conformational Transitions in Poly( N -isopropylacrylamide) Oligomers through the LCST Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.; Suthar, Kamlesh The Journal of Physical Chemistry B, Vol. 116, Issue 9 https://doi.org/10.1021/jp210788u	journal	February 2012
Fast and Slow Dynamics of Hydrogen Bonds in Liquid Water Starr, Francis W.; Nielsen, Johannes K.; Stanley, H. Eugene Physical Review Letters, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevLett.82.2294	journal	March 1999
Reactive Molecular Dynamics Study of Chloride Ion Interaction with Copper Oxide Surfaces in Aqueous Media Jeon, Byoungseon; Sankaranarayanan, Subramanian K. R. S.; van Duin, Adri C. T. ACS Applied Materials & Interfaces, Vol. 4, Issue 3 https://doi.org/10.1021/am201345v	journal	February 2012
Comparison of the interfacial dynamics of water sandwiched between static and free-standing fully flexible graphene sheets Deshmukh, Sanket A.; Kamath, Ganesh; Sankaranarayanan, Subramanian K. R. S. Soft Matter, Vol. 10, Issue 23 https://doi.org/10.1039/c3sm53044b	journal	January 2014
Structure of the orthoclase (001)- and (010)-water interfaces by high-resolution X-ray reflectivity Fenter, P.; Cheng, L.; Park, C. Geochimica et Cosmochimica Acta, Vol. 67, Issue 22 https://doi.org/10.1016/S0016-7037(03)00374-0	journal	November 2003
Ion-water hydrogen-bond switching observed with 2D IR vibrational echo chemical exchange spectroscopy Moilanen, D. E.; Wong, D.; Rosenfeld, D. E. Proceedings of the National Academy of Sciences, Vol. 106, Issue 2 https://doi.org/10.1073/pnas.0811489106	journal	December 2008
Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing Matsumoto, Masakazu; Saito, Shinji; Ohmine, Iwao Nature, Vol. 416, Issue 6879 https://doi.org/10.1038/416409a	journal	March 2002
Ion-ing out the details Bakker, Huib J. Nature Chemistry, Vol. 1, Issue 1 https://doi.org/10.1038/nchem.154	journal	April 2009
Hydration and complex formation study on concentrated MCl ₂ solutions [M=Co(II), Ni(II), Cu(II)] by x‐ray diffraction technique Magini, Mauro The Journal of Chemical Physics, Vol. 74, Issue 4 https://doi.org/10.1063/1.441322	journal	February 1981
Commensurate Water Monolayer at the ${RuO}_{2} (110)$ /Water Interface Chu, Y. S.; Lister, T. E.; Cullen, W. G. Physical Review Letters, Vol. 86, Issue 15 https://doi.org/10.1103/PhysRevLett.86.3364	journal	April 2001
Aqueous solutions of divalent chlorides: Ions hydration shell and water structure Bruni, F.; Imberti, S.; Mancinelli, R. The Journal of Chemical Physics, Vol. 136, Issue 6 https://doi.org/10.1063/1.3684633	journal	February 2012
ReaxFF _SiO Reactive Force Field for Silicon and Silicon Oxide Systems van Duin, Adri C. T.; Strachan, Alejandro; Stewman, Shannon The Journal of Physical Chemistry A, Vol. 107, Issue 19 https://doi.org/10.1021/jp0276303	journal	May 2003
A reactive force field (ReaxFF) for zinc oxide Raymand, David; van Duin, Adri C. T.; Baudin, Micael Surface Science, Vol. 602, Issue 5 https://doi.org/10.1016/j.susc.2007.12.023	journal	March 2008
Comparison of select polarizable and non-polarizable water models in predicting solvation dynamics of water confined between MgO slabs Kamath, Ganesh; Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S. Journal of Physics: Condensed Matter, Vol. 25, Issue 30 https://doi.org/10.1088/0953-8984/25/30/305003	journal	July 2013
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Brine Rejection from Freezing Salt Solutions: A Molecular Dynamics Study Vrbka, Luboš; Jungwirth, Pavel Physical Review Letters, Vol. 95, Issue 14 https://doi.org/10.1103/PhysRevLett.95.148501	journal	September 2005
The interfacial dynamics of water sandwiched between graphene sheets are governed by the slit width Deshmukh, Sanket A.; Kamath, Ganesh; Baker, Gary A. Surface Science, Vol. 609 https://doi.org/10.1016/j.susc.2012.11.017	journal	March 2013
Molecular-Scale Density Oscillations in Water Adjacent to a Mica Surface Cheng, L.; Fenter, P.; Nagy, K. L. Physical Review Letters, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevLett.87.156103	journal	September 2001
Use of SIMS to Investigate the Induction Stage in the Pitting of Iron Bardwell, Jennifer A. Journal of The Electrochemical Society, Vol. 136, Issue 5 https://doi.org/10.1149/1.2096916	journal	January 1989
Reactive forcefield for simulating gold surfaces and nanoparticles Keith, John A.; Fantauzzi, Donato; Jacob, Timo Physical Review B, Vol. 81, Issue 23 https://doi.org/10.1103/PhysRevB.81.235404	journal	June 2010
Solute structuring in aqueous copper(II) chloride solutions Bell, James R.; Tyvoll, John L.; Wertz, D. L. Journal of the American Chemical Society, Vol. 95, Issue 5 https://doi.org/10.1021/ja00786a018	journal	March 1973
Pitting corrosion of copper in chloride solutions El Warraky, A.; El Shayeb, H. A.; Sherif, E. M. Anti-Corrosion Methods and Materials, Vol. 51, Issue 1 https://doi.org/10.1108/00035590410512735	journal	February 2004
Voltage-dependent ordering of water molecules at an electrode–electrolyte interface Toney, Michael F.; Howard, Jason N.; Richer, Jocelyn Nature, Vol. 368, Issue 6470 https://doi.org/10.1038/368444a0	journal	March 1994
Imaging the atomic arrangements on the high-temperature reconstructed α-Al2O3(0001) surface Barth, Clemens; Reichling, Michael Nature, Vol. 414, Issue 6859 https://doi.org/10.1038/35102031	journal	November 2001
A first-principles density functional study of chlorophenol adsorption on Cu[sub 2]O(110):CuO Altarawneh, Mohammednoor; Radny, Marian W.; Smith, Phillip V. The Journal of Chemical Physics, Vol. 130, Issue 18 https://doi.org/10.1063/1.3123534	journal	January 2009
Monte Carlo simulations of copper chloride solutions at various concentrations including full 3-body correction terms Texler, Norbert R.; Rode, Bernd M. Chemical Physics, Vol. 222, Issue 2-3 https://doi.org/10.1016/S0301-0104(97)00203-6	journal	October 1997

Similar Records

Strong Metal–Support Interactions between Copper and Iron Oxide during the High-Temperature Water-Gas Shift Reaction

Journal Article · Mon Jul 01 00:00:00 EDT 2019 · Angewandte Chemie (International Edition) · OSTI ID:1247172

Zhu, Minghui; Tian, Pengfei; Kurtz, Ravi; +5 more

Strong Metal–Support Interactions between Copper and Iron Oxide during the High‐Temperature Water‐Gas Shift Reaction

Journal Article · Tue May 28 00:00:00 EDT 2019 · Angewandte Chemie · OSTI ID:1247172

Zhu, Minghui; Tian, Pengfei; Kurtz, Ravi; +5 more

Strong Metal–Support Interactions between Copper and Iron Oxide during the High‐Temperature Water‐Gas Shift Reaction

Journal Article · Tue May 28 00:00:00 EDT 2019 · Angewandte Chemie (International Edition) · OSTI ID:1247172

Zhu, Minghui; Tian, Pengfei; Kurtz, Ravi; +5 more

Title: Strong correlations between structural order and passive state at water–copper oxide interfaces

Citation Formats

References (54)

Similar Records

Related Subjects