DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Authors:
ORCiD logo; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1247172
Grant/Contract Number:  
AC02–06CH11357; AC02-05CH11231; AC02-06CH11357
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Electrochimica Acta
Additional Journal Information:
Journal Name: Electrochimica Acta Journal Volume: 179 Journal Issue: C; Journal ID: ISSN 0013-4686
Publisher:
Elsevier
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Narayanan, Badri, Deshmukh, Sanket A., Sankaranarayanan, Subramanian K. R. S., and Ramanathan, Shriram. Strong correlations between structural order and passive state at water–copper oxide interfaces. United Kingdom: N. p., 2015. Web. doi:10.1016/j.electacta.2015.03.221.
Narayanan, Badri, Deshmukh, Sanket A., Sankaranarayanan, Subramanian K. R. S., & Ramanathan, Shriram. Strong correlations between structural order and passive state at water–copper oxide interfaces. United Kingdom. https://doi.org/10.1016/j.electacta.2015.03.221
Narayanan, Badri, Deshmukh, Sanket A., Sankaranarayanan, Subramanian K. R. S., and Ramanathan, Shriram. Thu . "Strong correlations between structural order and passive state at water–copper oxide interfaces". United Kingdom. https://doi.org/10.1016/j.electacta.2015.03.221.
@article{osti_1247172,
title = {Strong correlations between structural order and passive state at water–copper oxide interfaces},
author = {Narayanan, Badri and Deshmukh, Sanket A. and Sankaranarayanan, Subramanian K. R. S. and Ramanathan, Shriram},
abstractNote = {},
doi = {10.1016/j.electacta.2015.03.221},
journal = {Electrochimica Acta},
number = C,
volume = 179,
place = {United Kingdom},
year = {Thu Oct 01 00:00:00 EDT 2015},
month = {Thu Oct 01 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text

Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Effect of Surface Pretreatment on the Underpaint Corrosion of AA2024-T3 at Various Temperatures
journal, April 2006

  • Little, D. A.; Jakab, M. A.; Scully, J. R.
  • CORROSION, Vol. 62, Issue 4
  • DOI: 10.5006/1.3280663

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
journal, September 2010

  • van Duin, Adri C. T.; Bryantsev, Vyacheslav S.; Diallo, Mamadou S.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 35
  • DOI: 10.1021/jp102272z

Catalysis and corrosion: the theoretical surface-science context
journal, March 2002


Chloride ions induce order-disorder transition at water-oxide interfaces
journal, December 2013


Mineral–water interfacial structures revealed by synchrotron X-ray scattering
journal, January 2004


The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics
conference, January 2002

  • Goddard, William A.
  • FUNDAMENTAL PHYSICS OF FERROELECTRICS 2002, AIP Conference Proceedings
  • DOI: 10.1063/1.1499551

Hydrogen-Bond Dynamics near a Micellar Surface: Origin of the Universal Slow Relaxation at Complex Aqueous Interfaces
journal, August 2002


Water DynamicsThe Effects of Ions and Nanoconfinement
journal, May 2008

  • Park, Sungnam; Moilanen, David E.; Fayer, M. D.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 17
  • DOI: 10.1021/jp7121856

A Point Defect Model for Anodic Passive Films
journal, January 1981

  • Lin, L. F.
  • Journal of The Electrochemical Society, Vol. 128, Issue 6
  • DOI: 10.1149/1.2127592

A Point Defect Model for Anodic Passive Films
journal, January 1981

  • Chao, C. Y.
  • Journal of The Electrochemical Society, Vol. 128, Issue 6
  • DOI: 10.1149/1.2127591

Charge equilibration for molecular dynamics simulations
journal, April 1991

  • Rappe, Anthony K.; Goddard, William A.
  • The Journal of Physical Chemistry, Vol. 95, Issue 8
  • DOI: 10.1021/j100161a070

Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces
journal, July 2008

  • Argyris, Dimitrios; Tummala, Naga Rajesh; Striolo, Alberto
  • The Journal of Physical Chemistry C, Vol. 112, Issue 35
  • DOI: 10.1021/jp803234a

Water and Halide Adsorption to Corrosion Surfaces: Molecular Simulations of Atmospheric Interactions with Aluminum Oxyhydroxide and Gold
journal, July 2008

  • Criscenti, Louise J.; Cygan, Randall T.; Kooser, Ara S.
  • Chemistry of Materials, Vol. 20, Issue 14
  • DOI: 10.1021/cm702781r

Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations
journal, January 2012

  • Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 44
  • DOI: 10.1039/c2cp42308a

Effect of Nanoscale Confinement on Freezing of Modified Water at Room Temperature and Ambient Pressure
journal, April 2014

  • Deshmukh, Sanket; Kamath, Ganesh; Sankaranarayanan, Subramanian K. R. S.
  • ChemPhysChem, Vol. 15, Issue 8
  • DOI: 10.1002/cphc.201400016

Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride
journal, March 2010

  • Rahaman, Obaidur; van Duin, Adri C. T.; Bryantsev, Vyacheslav S.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 10
  • DOI: 10.1021/jp9090415

Chlorination of the Cu(110) Surface and Copper Nanoparticles: A Density Functional Theory Study
journal, June 2011

  • Suleiman, Ibrahim A.; Radny, Marian W.; Gladys, Michael J.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 27
  • DOI: 10.1021/jp2036372

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
journal, February 2008

  • Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 5
  • DOI: 10.1021/jp709896w

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface
journal, January 2011

  • Suleiman, Ibrahim A.; Radny, Marian W.; Gladys, Michael J.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 21
  • DOI: 10.1039/c0cp02211j

Influence of surface orientation and defects on early-stage oxidation and ultrathin oxide growth on pure copper
journal, November 2011

  • Jeon, Byoungseon; Sankaranarayanan, Subramanian K. R. S.; van Duin, Adri C. T.
  • Philosophical Magazine, Vol. 91, Issue 32
  • DOI: 10.1080/14786435.2011.598881

Initial corrosion observed on the atomic scale
journal, February 2006


Computer Models of Crystal Growth
journal, April 1980


The Point Defect Model for the Passive State
journal, January 1992

  • Macdonald, Digby D.
  • Journal of The Electrochemical Society, Vol. 139, Issue 12
  • DOI: 10.1149/1.2069096

A reactive force field for lithium–aluminum silicates with applications to eucryptite phases
journal, November 2011

  • Narayanan, Badri; van Duin, Adri C. T.; Kappes, Branden B.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 1
  • DOI: 10.1088/0965-0393/20/1/015002

Sudden Onset of Pitting Corrosion on Stainless Steel as a Critical Phenomenon
journal, August 2004


Atomic-scale structure of the orthoclase (001)–water interface measured with high-resolution X-ray reflectivity
journal, November 2000


Role of Solvation Dynamics and Local Ordering of Water in Inducing Conformational Transitions in Poly( N -isopropylacrylamide) Oligomers through the LCST
journal, February 2012

  • Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.; Suthar, Kamlesh
  • The Journal of Physical Chemistry B, Vol. 116, Issue 9
  • DOI: 10.1021/jp210788u

Fast and Slow Dynamics of Hydrogen Bonds in Liquid Water
journal, March 1999

  • Starr, Francis W.; Nielsen, Johannes K.; Stanley, H. Eugene
  • Physical Review Letters, Vol. 82, Issue 11
  • DOI: 10.1103/PhysRevLett.82.2294

Reactive Molecular Dynamics Study of Chloride Ion Interaction with Copper Oxide Surfaces in Aqueous Media
journal, February 2012

  • Jeon, Byoungseon; Sankaranarayanan, Subramanian K. R. S.; van Duin, Adri C. T.
  • ACS Applied Materials & Interfaces, Vol. 4, Issue 3
  • DOI: 10.1021/am201345v

Comparison of the interfacial dynamics of water sandwiched between static and free-standing fully flexible graphene sheets
journal, January 2014

  • Deshmukh, Sanket A.; Kamath, Ganesh; Sankaranarayanan, Subramanian K. R. S.
  • Soft Matter, Vol. 10, Issue 23
  • DOI: 10.1039/c3sm53044b

Structure of the orthoclase (001)- and (010)-water interfaces by high-resolution X-ray reflectivity
journal, November 2003


Ion-water hydrogen-bond switching observed with 2D IR vibrational echo chemical exchange spectroscopy
journal, December 2008

  • Moilanen, D. E.; Wong, D.; Rosenfeld, D. E.
  • Proceedings of the National Academy of Sciences, Vol. 106, Issue 2
  • DOI: 10.1073/pnas.0811489106

Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing
journal, March 2002

  • Matsumoto, Masakazu; Saito, Shinji; Ohmine, Iwao
  • Nature, Vol. 416, Issue 6879
  • DOI: 10.1038/416409a

Ion-ing out the details
journal, April 2009


Commensurate Water Monolayer at the RuO 2 ( 110 ) /Water Interface
journal, April 2001


Aqueous solutions of divalent chlorides: Ions hydration shell and water structure
journal, February 2012

  • Bruni, F.; Imberti, S.; Mancinelli, R.
  • The Journal of Chemical Physics, Vol. 136, Issue 6
  • DOI: 10.1063/1.3684633

ReaxFF SiO Reactive Force Field for Silicon and Silicon Oxide Systems
journal, May 2003

  • van Duin, Adri C. T.; Strachan, Alejandro; Stewman, Shannon
  • The Journal of Physical Chemistry A, Vol. 107, Issue 19
  • DOI: 10.1021/jp0276303

A reactive force field (ReaxFF) for zinc oxide
journal, March 2008


Comparison of select polarizable and non-polarizable water models in predicting solvation dynamics of water confined between MgO slabs
journal, July 2013

  • Kamath, Ganesh; Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.
  • Journal of Physics: Condensed Matter, Vol. 25, Issue 30
  • DOI: 10.1088/0953-8984/25/30/305003

ReaxFF:  A Reactive Force Field for Hydrocarbons
journal, October 2001

  • van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp004368u

Brine Rejection from Freezing Salt Solutions: A Molecular Dynamics Study
journal, September 2005


The interfacial dynamics of water sandwiched between graphene sheets are governed by the slit width
journal, March 2013


Molecular-Scale Density Oscillations in Water Adjacent to a Mica Surface
journal, September 2001


Use of SIMS to Investigate the Induction Stage in the Pitting of Iron
journal, January 1989

  • Bardwell, Jennifer A.
  • Journal of The Electrochemical Society, Vol. 136, Issue 5
  • DOI: 10.1149/1.2096916

Reactive forcefield for simulating gold surfaces and nanoparticles
journal, June 2010


Solute structuring in aqueous copper(II) chloride solutions
journal, March 1973

  • Bell, James R.; Tyvoll, John L.; Wertz, D. L.
  • Journal of the American Chemical Society, Vol. 95, Issue 5
  • DOI: 10.1021/ja00786a018

Pitting corrosion of copper in chloride solutions
journal, February 2004

  • El Warraky, A.; El Shayeb, H. A.; Sherif, E. M.
  • Anti-Corrosion Methods and Materials, Vol. 51, Issue 1
  • DOI: 10.1108/00035590410512735

Voltage-dependent ordering of water molecules at an electrode–electrolyte interface
journal, March 1994

  • Toney, Michael F.; Howard, Jason N.; Richer, Jocelyn
  • Nature, Vol. 368, Issue 6470
  • DOI: 10.1038/368444a0

Imaging the atomic arrangements on the high-temperature reconstructed α-Al2O3(0001) surface
journal, November 2001

  • Barth, Clemens; Reichling, Michael
  • Nature, Vol. 414, Issue 6859
  • DOI: 10.1038/35102031

A first-principles density functional study of chlorophenol adsorption on Cu[sub 2]O(110):CuO
journal, January 2009

  • Altarawneh, Mohammednoor; Radny, Marian W.; Smith, Phillip V.
  • The Journal of Chemical Physics, Vol. 130, Issue 18
  • DOI: 10.1063/1.3123534

Monte Carlo simulations of copper chloride solutions at various concentrations including full 3-body correction terms
journal, October 1997