Reliable electrochemical phase diagrams of magnetic transition metals and related compounds from high-throughput ab initio calculations

Huang, Liang-Feng; Rondinelli, James M.

doi:10.1038/s41529-019-0088-z

Title: Reliable electrochemical phase diagrams of magnetic transition metals and related compounds from high-throughput ab initio calculations

Journal Article · Fri Jun 21 00:00:00 EDT 2019 · npj Materials Degradation

DOI:https://doi.org/10.1038/s41529-019-0088-z· OSTI ID:1619751

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Abstract Magnetic transition metals (mTM = Cr, Mn, Fe, Co, and Ni) and their complex compounds (oxides, hydroxides, and oxyhydroxides) are highly important material platforms for diverse technologies, where electrochemical phase diagrams with respect to electrode potential and solution pH can be used to effectively understand their corrosion and oxidation behaviors in relevant aqueous environments. Many previous decades-old mTM–Pourbaix diagrams are inconsistent with various direct electrochemical observations, because experimental complexities associated with extracting reliable free energies of formation (Δ _f G ) lead to inaccuracies in the data used for modeling. Here, we develop a high-throughput simulation approach based on density-functional theory (DFT), which quickly screens structures and compounds using efficient DFT methods and calculates accurate Δ _f G values, using high-level exchange-correlation functions to obtain ab initio Pourbaix diagrams in comprehensive and close agreement with various important electrochemical, geological, and biomagnetic observations reported over the last few decades. We also analyze the microscopic mechanisms governing the chemical trends among the Δ _f G values and Pourbaix diagrams to further understand the electrochemical behaviors of mTM-based materials. Last, we provide probability profiles at variable electrode potential and solution pH to show quantitatively the likely coexistence of multiple-phase areas and diffuse phase boundaries.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1619751

Journal Information:: npj Materials Degradation, Journal Name: npj Materials Degradation Vol. 3 Journal Issue: 1; ISSN 2397-2106

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (113)

In Situ Raman Study of Nickel Oxide and Gold-Supported Nickel Oxide Catalysts for the Electrochemical Evolution of Oxygen Yeo, Boon Siang; Bell, Alexis T. The Journal of Physical Chemistry C, Vol. 116, Issue 15 https://doi.org/10.1021/jp3007415	journal	April 2012
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
Mixed Transition-Metal Oxides: Design, Synthesis, and Energy-Related Applications Yuan, Changzhou; Wu, Hao Bin; Xie, Yi Angewandte Chemie International Edition, Vol. 53, Issue 6 https://doi.org/10.1002/anie.201303971	journal	January 2014
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
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
A comparative study of the oxygen evolution reaction on oxidised nickel, cobalt and iron electrodes in base Lyons, Michael E. G.; Brandon, Michael P. Journal of Electroanalytical Chemistry, Vol. 641, Issue 1-2 https://doi.org/10.1016/j.jelechem.2009.11.024	journal	March 2010
Surface analytical examination of passive layers on Cu-Ni alloys part II. Acidic solutions Druska, P.; Strehblow, H. -H. Corrosion Science, Vol. 38, Issue 8 https://doi.org/10.1016/0010-938X(96)00026-1	journal	August 1996
From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys Huang, Liang-Feng; Grabowski, Blazej; Zhang, Jian Acta Materialia, Vol. 113 https://doi.org/10.1016/j.actamat.2016.04.059	journal	July 2016
Synthesis and Characterization of Nanometer-Size Fe₃O₄ and γ-Fe₂O₃ Particles Kang, Young Soo; Risbud, Subhash; Rabolt, John F. Chemistry of Materials, Vol. 8, Issue 9, p. 2209-2211 https://doi.org/10.1021/cm960157j	journal	January 1996
Polyhedral α-Fe2O3 crystals@RGO nanocomposites: Synthesis, characterization, and application in gas sensing Song, Haojie; Xia, Linxuan; Jia, Xiaohua Journal of Alloys and Compounds, Vol. 732 https://doi.org/10.1016/j.jallcom.2017.10.205	journal	January 2018
Preparation of Ultrafine Fe3O4Particles by Precipitation in the Presence of PVA at High pH Lee, Jiwon; Isobe, Tetsuhiko; Senna, Mamoru Journal of Colloid and Interface Science, Vol. 177, Issue 2 https://doi.org/10.1006/jcis.1996.0062	journal	February 1996
Ab-initio simulations of materials using VASP: Density-functional theory and beyond Hafner, Jürgen Journal of Computational Chemistry, Vol. 29, Issue 13 https://doi.org/10.1002/jcc.21057	journal	October 2008
An in-situ IR spectroscopic study of the anodic oxide film on cobalt in alkaline solutions Bewick, A.; Gutiérrez, C.; Larramona, G. Journal of Electroanalytical Chemistry, Vol. 333, Issue 1-2 https://doi.org/10.1016/0022-0728(92)80389-L	journal	July 1992
Conversions of Mn oxides to nanolayered Mn oxide in electrochemical water oxidation at near neutral pH, all to a better catalyst: catalyst evolution Najafpour, Mohammad Mahdi; Haghighi, Behzad; Sedigh, Davood Jafarian Dalton Transactions, Vol. 42, Issue 48 https://doi.org/10.1039/c3dt52304g	journal	January 2013
Anodic oxide film on cobalt in weakly alkaline solution Ohtsuka, Toshiaki; Sato, Norio Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 147, Issue 1-2 https://doi.org/10.1016/S0022-0728(83)80064-3	journal	May 1983
Cobalt-based layered double hydroxides as oxygen evolving electrocatalysts in neutral electrolyte Lin, Hong; Zhang, Ye; Wang, Gang Frontiers of Materials Science, Vol. 6, Issue 2 https://doi.org/10.1007/s11706-012-0162-8	journal	April 2012
The Orbital Origins of Magnetism: From Atoms to Molecules to Ferromagnetic Alloys Landrum, Gregory A.; Dronskowski, Richard Angewandte Chemie International Edition, Vol. 39, Issue 9 https://doi.org/10.1002/(SICI)1521-3773(20000502)39:9<1560::AID-ANIE1560>3.0.CO;2-T	journal	May 2000
Fe3O4 precipitation in magnetotactic bacteria Frankel, Richard B.; Papaefthymiou, Georgia C.; Blakemore, Richard P. Biochimica et Biophysica Acta (BBA) - Molecular Cell Research, Vol. 763, Issue 2 https://doi.org/10.1016/0167-4889(83)90038-1	journal	September 1983
Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce Lutfalla, Suzanne; Shapovalov, Vladimir; Bell, Alexis T. Journal of Chemical Theory and Computation, Vol. 7, Issue 7 https://doi.org/10.1021/ct200202g	journal	June 2011
Jacob’s ladder of density functional approximations for the exchange-correlation energy Perdew, John P. Density functional theory and its application to materials, AIP Conference Proceedings https://doi.org/10.1063/1.1390175	conference	January 2001
Review on Modified TiO ₂ Photocatalysis under UV/Visible Light: Selected Results and Related Mechanisms on Interfacial Charge Carrier Transfer Dynamics Kumar, S. Girish; Devi, L. Gomathi The Journal of Physical Chemistry A, Vol. 115, Issue 46 https://doi.org/10.1021/jp204364a	journal	November 2011
Revised Pourbaix diagrams for nickel at 25–300 °C Beverskog, B.; Puigdomenech, I. Corrosion Science, Vol. 39, Issue 5 https://doi.org/10.1016/S0010-938X(97)00002-4	journal	May 1997
Electrochemical capacitors utilising transition metal oxides: an update of recent developments Deng, Wentao; Ji, Xiaobo; Chen, Qiyuan RSC Advances, Vol. 1, Issue 7 https://doi.org/10.1039/c1ra00664a	journal	January 2011
Emission Mössbauer Studies of Anodically Formed CoO[sub 2] Simmons, G. W. Journal of The Electrochemical Society, Vol. 126, Issue 2 https://doi.org/10.1149/1.2129003	journal	January 1979
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
Accelerated estimation of corrosion rate in supercritical and ultra-supercritical water Rodriguez, David; Chidambaram, Dev npj Materials Degradation, Vol. 1, Issue 1 https://doi.org/10.1038/s41529-017-0006-1	journal	August 2017
Solid phases responsible for Mn II , Cr III , Co II , Ni, Cu II and Zn immobilization by a modified bauxite refinery residue (red mud) at pH 7.5 Collins, Richard N.; Clark, Malcolm W.; Payne, Timothy E. Chemical Engineering Journal, Vol. 236 https://doi.org/10.1016/j.cej.2013.09.101	journal	January 2014
Understanding Interactions between Manganese Oxide and Gold That Lead to Enhanced Activity for Electrocatalytic Water Oxidation Gorlin, Yelena; Chung, Chia-Jung; Benck, Jesse D. Journal of the American Chemical Society, Vol. 136, Issue 13 https://doi.org/10.1021/ja407581w	journal	March 2014
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence Sun, Jianwei; Haunschild, Robin; Xiao, Bing The Journal of Chemical Physics, Vol. 138, Issue 4 https://doi.org/10.1063/1.4789414	journal	January 2013
Synthesis and characterization of magnetite nanoparticles via the chemical co-precipitation method Petcharoen, K.; Sirivat, A. Materials Science and Engineering: B, Vol. 177, Issue 5 https://doi.org/10.1016/j.mseb.2012.01.003	journal	March 2012
Structure and composition of electrochemically prepared oxide layers on Co in alkaline solutions studied by XPS Foelske, Annette; Strehblow, Hans-Henning Surface and Interface Analysis, Vol. 34, Issue 1 https://doi.org/10.1002/sia.1267	journal	January 2002
Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries Kim, Sung-Wook; Seo, Dong-Hwa; Ma, Xiaohua Advanced Energy Materials, Vol. 2, Issue 7, p. 710-721 https://doi.org/10.1002/aenm.201200026	journal	May 2012
Importance of coordination number and bond length in titanium revealed by electronic structure investigations: Importance of coordination number and bond length in titanium Huang, Liang-Feng; Grabowski, Blazej; McEniry, Eunan physica status solidi (b), Vol. 252, Issue 9 https://doi.org/10.1002/pssb.201552280	journal	August 2015
Enhanced Activity of Gold-Supported Cobalt Oxide for the Electrochemical Evolution of Oxygen Yeo, Boon Siang; Bell, Alexis T. Journal of the American Chemical Society, Vol. 133, Issue 14 https://doi.org/10.1021/ja200559j	journal	April 2011
A review on nano-TiO2 sol–gel type syntheses and its applications Macwan, D. P.; Dave, Pragnesh N.; Chaturvedi, Shalini Journal of Materials Science, Vol. 46, Issue 11 https://doi.org/10.1007/s10853-011-5378-y	journal	February 2011
Local environment dependent $GGA + U$ method for accurate thermochemistry of transition metal compounds Aykol, Muratahan; Wolverton, C. Physical Review B, Vol. 90, Issue 11 https://doi.org/10.1103/PhysRevB.90.115105	journal	September 2014
Revised pourbaix diagrams for chromium at 25–300 °C Beverskog, B.; Puigdomenech, I. Corrosion Science, Vol. 39, Issue 1 https://doi.org/10.1016/S0010-938X(97)89244-X	journal	January 1997
Nanoionics-based resistive switching memories Waser, Rainer; Aono, Masakazu Nature Materials, Vol. 6, Issue 11, p. 833-840 https://doi.org/10.1038/nmat2023	journal	November 2007
Structure and Valency of a Cobalt−Phosphate Water Oxidation Catalyst Determined by in Situ X-ray Spectroscopy Kanan, Matthew W.; Yano, Junko; Surendranath, Yogesh Journal of the American Chemical Society, Vol. 132, Issue 39 https://doi.org/10.1021/ja1023767	journal	October 2010
Materials Design for the Next Generation Thermal Barrier Coatings Clarke, D. R.; Levi, C. G. Annual Review of Materials Research, Vol. 33, Issue 1 https://doi.org/10.1146/annurev.matsci.33.011403.113718	journal	August 2003
Achieving high performance corrosion and wear resistant epoxy coatings via incorporation of noncovalent functionalized graphene Chen, Cheng; Qiu, Shihui; Cui, Mingjun Carbon, Vol. 114 https://doi.org/10.1016/j.carbon.2016.12.044	journal	April 2017
Mechanisms of pH-Dependent Activity for Water Oxidation to Molecular Oxygen by MnO ₂ Electrocatalysts Takashima, Toshihiro; Hashimoto, Kazuhito; Nakamura, Ryuhei Journal of the American Chemical Society, Vol. 134, Issue 3 https://doi.org/10.1021/ja206511w	journal	January 2012
Iron oxide chemistry. From molecular clusters to extended solid networks Jolivet, Jean-Pierre; Chanéac, Corinne; Tronc, Elisabeth Chem. Commun., Issue 5 https://doi.org/10.1039/B304532N	journal	January 2004
Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes Yeh, J.-W.; Chen, S.-K.; Lin, S.-J. Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303 https://doi.org/10.1002/adem.200300567	journal	May 2004
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Precipitation Equilibria of the Chromium(VI)/Iron(III) System and Spectrospcopic Characterization of the Precipitates Olazabal, M. A.; Nikolaidis, N. P.; Suib, S. A. Environmental Science & Technology, Vol. 31, Issue 10 https://doi.org/10.1021/es9700865	journal	October 1997
Ionic Strength-Controlled Mn (Hydr)oxide Nanoparticle Nucleation on Quartz: Effect of Aqueous Mn(OH) ₂ Jung, Haesung; Jun, Young-Shin Environmental Science & Technology, Vol. 50, Issue 1 https://doi.org/10.1021/acs.est.5b02819	journal	December 2015
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
The kinetics and mechanism of the nickel electrode—III. The potentiodynamic response of nickel electrodes in alkaline solutions in the potential region of Ni(OH)2 formation Schrebler Guzmán, R. S.; Vilche, J. R.; Arvía, A. J. Corrosion Science, Vol. 18, Issue 8 https://doi.org/10.1016/S0010-938X(78)80094-8	journal	January 1978
Chromium oxide nanoparticles with controlled size prepared from hydrothermal chromium oxyhydroxide precursors Pardo, Pablo; Calatayud, José Miguel; Alarcón, Javier Ceramics International, Vol. 43, Issue 2 https://doi.org/10.1016/j.ceramint.2016.11.104	journal	February 2017
XPS and STM Investigation of the Passive Film Formed on Cr(110) Single-Crystal Surfaces Maurice, V. Journal of The Electrochemical Society, Vol. 141, Issue 11 https://doi.org/10.1149/1.2059274	journal	January 1994
Nickel–Iron Oxyhydroxide Oxygen-Evolution Electrocatalysts: The Role of Intentional and Incidental Iron Incorporation Trotochaud, Lena; Young, Samantha L.; Ranney, James K. Journal of the American Chemical Society, Vol. 136, Issue 18 https://doi.org/10.1021/ja502379c	journal	April 2014
Oxygen and Iron Isotope Studies of Magnetite Produced by Magnetotactic Bacteria Mandernack, K. W. Science, Vol. 285, Issue 5435 https://doi.org/10.1126/science.285.5435.1892	journal	September 1999
Revised pourbaix diagrams for iron at 25–300 °C Beverskog, B.; Puigdomenech, I. Corrosion Science, Vol. 38, Issue 12 https://doi.org/10.1016/S0010-938X(96)00067-4	journal	December 1996
Towards First Principles-Based Prediction of Highly Accurate Electrochemical Pourbaix Diagrams Zeng, Zhenhua; Chan, Maria K. Y.; Zhao, Zhi-Jian The Journal of Physical Chemistry C, Vol. 119, Issue 32 https://doi.org/10.1021/acs.jpcc.5b03169	journal	July 2015
In Situ Laser Raman Spectroscopic Study of Anodic Corrosion Films on Nickel and Cobalt Melendres, C. A. Journal of The Electrochemical Society, Vol. 131, Issue 10 https://doi.org/10.1149/1.2115232	journal	January 1984
Designing Radiation Resistance in Materials for Fusion Energy Zinkle, S. J.; Snead, L. L. Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-070813-113627	journal	July 2014
Electrochemical phase diagrams for Ti oxides from density functional calculations Huang, Liang-Feng; Rondinelli, James M. Physical Review B, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevB.92.245126	journal	December 2015
A versatile ionic liquid-assisted approach to synthesize hierarchical structures of β-Ni(OH) 2 nanosheets for high performance pseudocapacitor Chen, Jun Song; Gui, Yang; Blackwood, Daniel John Electrochimica Acta, Vol. 188 https://doi.org/10.1016/j.electacta.2015.12.029	journal	January 2016
Recent development of metal hydroxides as electrode material of electrochemical capacitors Cheng, J. P.; Zhang, J.; Liu, F. RSC Adv., Vol. 4, Issue 73 https://doi.org/10.1039/C4RA06738J	journal	January 2014
Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states Persson, Kristin A.; Waldwick, Bryn; Lazic, Predrag Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235438	journal	June 2012
Corrosion-Resistant High-Entropy Alloys: A Review Shi, Yunzhu; Yang, Bin; Liaw, Peter Metals, Vol. 7, Issue 2 https://doi.org/10.3390/met7020043	journal	February 2017
Processable poly(2-butylaniline)/hexagonal boron nitride nanohybrids for synergetic anticorrosive reinforcement of epoxy coating Cui, Mingjun; Ren, Siming; Qin, Songlv Corrosion Science, Vol. 131 https://doi.org/10.1016/j.corsci.2017.11.022	journal	February 2018
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional Heyd, Jochen; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192 https://doi.org/10.1063/1.1760074	journal	July 2004
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 103, Issue 2 https://doi.org/10.1103/PhysRevLett.103.026403	journal	July 2009
Operando investigation of Au-MnOx thin films with improved activity for the oxygen evolution reaction Frydendal, Rasmus; Seitz, Linsey C.; Sokaras, Dimosthenis Electrochimica Acta, Vol. 230 https://doi.org/10.1016/j.electacta.2017.01.085	journal	March 2017
The Growth Mechanism of Nickel Oxide Thin Films by Room-Temperature Chemical Bath Deposition Han, S. -Y.; Lee, D. -H.; Chang, Y. -J. Journal of The Electrochemical Society, Vol. 153, Issue 6 https://doi.org/10.1149/1.2186767	journal	January 2006
Hot corrosion in gas turbine components Eliaz, N.; Shemesh, G.; Latanision, R. M. Engineering Failure Analysis, Vol. 9, Issue 1 https://doi.org/10.1016/S1350-6307(00)00035-2	journal	February 2002
Effects of Fe Electrolyte Impurities on Ni(OH) ₂ /NiOOH Structure and Oxygen Evolution Activity Klaus, Shannon; Cai, Yun; Louie, Mary W. The Journal of Physical Chemistry C, Vol. 119, Issue 13 https://doi.org/10.1021/acs.jpcc.5b00105	journal	March 2015
Influence of pH on the passivation behavior of 254SMO stainless steel in 3.5% NaCl solution Liu, C. T.; Wu, J. K. Corrosion Science, Vol. 49, Issue 5 https://doi.org/10.1016/j.corsci.2006.10.032	journal	May 2007
Nanostructured cobalt and manganese oxide clusters as efficient water oxidation catalysts Jiao, Feng; Frei, Heinz Energy & Environmental Science, Vol. 3, Issue 8 https://doi.org/10.1039/c002074e	journal	January 2010
Corrosion of high entropy alloys Qiu, Yao; Thomas, Sebastian; Gibson, Mark A. npj Materials Degradation, Vol. 1, Issue 1 https://doi.org/10.1038/s41529-017-0009-y	journal	August 2017
The electrochemical behaviour of cobalt in alkaline solutions part II. The potentiodynamic response of Co(OH)2 electrodes Meier, H. Gomez; Vilche, J. R.; Arvía, A. J. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 138, Issue 2 https://doi.org/10.1016/0022-0728(82)85088-2	journal	September 1982
Microstructures and properties of high-entropy alloys Zhang, Yong; Zuo, Ting Ting; Tang, Zhi Progress in Materials Science, Vol. 61 https://doi.org/10.1016/j.pmatsci.2013.10.001	journal	April 2014
1D Magnetic Materials of Fe3O4 and Fe with High Performance of Microwave Absorption Fabricated by Electrospinning Method Han, Rui; Li, Wei; Pan, Weiwei Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep07493	journal	December 2014
Preparation of mesoporous microspheres of NiO with high surface area and analysis on their pseudocapacitive behavior Abbas, Syed Asad; Jung, Kwang-Deog Electrochimica Acta, Vol. 193 https://doi.org/10.1016/j.electacta.2016.02.054	journal	March 2016
Modeling Corrosion with First-Principles Electrochemical Phase Diagrams Huang, Liang-Feng; Scully, John R.; Rondinelli, James M. Annual Review of Materials Research, Vol. 49, Issue 1 https://doi.org/10.1146/annurev-matsci-070218-010105	journal	July 2019
The Iron Oxides Cornell, R. M.; Schwertmann, U. https://doi.org/10.1002/3527602097	book	July 2003
An efficient ab-initio quasiharmonic approach for the thermodynamics of solids Huang, Liang-Feng; Lu, Xue-Zeng; Tennessen, Emrys Computational Materials Science, Vol. 120 https://doi.org/10.1016/j.commatsci.2016.04.012	journal	July 2016
Photo-electrochemical analysis of passive film formed on Cr in pH 8.5 buffer solution Kim, JoonShick; Cho, EunAe; Kwon, HyukSang Electrochimica Acta, Vol. 47, Issue 3 https://doi.org/10.1016/S0013-4686(01)00729-0	journal	October 2001
Assessment and validation of a screened Coulomb hybrid density functional Heyd, Jochen; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 120, Issue 16 https://doi.org/10.1063/1.1668634	journal	April 2004
Strong and Ductile Non-equiatomic High-Entropy Alloys: Design, Processing, Microstructure, and Mechanical Properties Li, Zhiming; Raabe, Dierk JOM, Vol. 69, Issue 11 https://doi.org/10.1007/s11837-017-2540-2	journal	August 2017
Facile synthesis of self-assembled ultrathin α-FeOOH nanorod/graphene oxide composites for supercapacitors Wei, Yuxue; Ding, Ruimin; Zhang, Chenghua Journal of Colloid and Interface Science, Vol. 504 https://doi.org/10.1016/j.jcis.2017.05.112	journal	October 2017
Rates of manganese oxidation in aqueous systems Hem, John D. Geochimica et Cosmochimica Acta, Vol. 45, Issue 8 https://doi.org/10.1016/0016-7037(81)90229-5	journal	August 1981
First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$ Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevLett.78.4063	journal	May 1997
Improved Electrochemical Phase Diagrams from Theory and Experiment: The Ni–Water System and Its Complex Compounds Huang, L. -F.; Hutchison, M. J.; Santucci, R. J. The Journal of Physical Chemistry C, Vol. 121, Issue 18 https://doi.org/10.1021/acs.jpcc.7b02771	journal	May 2017
Crevice corrosion of nickel-based alloys considered as engineering barriers of geological repositories Carranza, Ricardo M.; Rodríguez, Martín A. npj Materials Degradation, Vol. 1, Issue 1 https://doi.org/10.1038/s41529-017-0010-5	journal	October 2017
Trends in activity for the water electrolyser reactions on 3d M(Ni,Co,Fe,Mn) hydr(oxy)oxide catalysts Subbaraman, Ram; Tripkovic, Dusan; Chang, Kee-Chul Nature Materials, Vol. 11, Issue 6 https://doi.org/10.1038/nmat3313	journal	May 2012
Synthesis of nanostructured β -Ni(OH) ₂ by electrochemical dissolution–precipitation and its application as a water oxidation catalyst Jung, Sang Cheol; Sim, Soong Leong; Soon, Ying Woan Nanotechnology, Vol. 27, Issue 27 https://doi.org/10.1088/0957-4484/27/27/275401	journal	May 2016
New insight in the behaviour of Co–H2O system at 25–150°C, based on revised Pourbaix diagrams Chivot, J.; Mendoza, L.; Mansour, C. Corrosion Science, Vol. 50, Issue 1 https://doi.org/10.1016/j.corsci.2007.07.002	journal	January 2008
Recent developments in cathode materials for lithium ion batteries Fergus, Jeffrey W. Journal of Power Sources, Vol. 195, Issue 4, p. 939-954 https://doi.org/10.1016/j.jpowsour.2009.08.089	journal	February 2010
A surface analytical examination of passive layers on CuNi alloys: Part I. Alkaline solution Druska, P.; Strehblow, H. -H.; Golledge, S. Corrosion Science, Vol. 38, Issue 6 https://doi.org/10.1016/0010-938X(96)00170-9	journal	June 1996
Electrochemical Passivation of Ordered NiAl Lillard, R. S. Journal of The Electrochemical Society, Vol. 145, Issue 6 https://doi.org/10.1149/1.1838593	journal	January 1998
Corrosion of Metal Orthopaedic Implants* Jacobs, Joshua J.; Gilbert, Jeremy L.; Urban, Robert M. The Journal of Bone and Joint Surgery (American Volume), Vol. 80, Issue 2 https://doi.org/10.2106/00004623-199802000-00015	journal	January 1998
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds Sun, Jianwei; Xiao, Bing; Fang, Yuan Physical Review Letters, Vol. 111, Issue 10 https://doi.org/10.1103/PhysRevLett.111.106401	journal	September 2013
Resistive switching in transition metal oxides Sawa, Akihito Materials Today, Vol. 11, Issue 6 https://doi.org/10.1016/S1369-7021(08)70119-6	journal	June 2008
Formation enthalpies by mixing GGA and GGA $+$ $U$ calculations Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.045115	journal	July 2011
In Situ Raman Studies on Cathodically Deposited Nickel Hydroxide Films and Electroless Ni−P Electrodes in 1 M KOH Solution Lo, Yi Ling; Hwang, Bing Joe Langmuir, Vol. 14, Issue 4 https://doi.org/10.1021/la9600255	journal	February 1998
Oxygen Evolution Reaction Electrocatalysis on Transition Metal Oxides and (Oxy)hydroxides: Activity Trends and Design Principles Burke, Michaela S.; Enman, Lisa J.; Batchellor, Adam S. Chemistry of Materials, Vol. 27, Issue 22 https://doi.org/10.1021/acs.chemmater.5b03148	journal	October 2015
A controlled approach for synthesizing CdTe@CrOOH (core-shell) composite nanoparticles Abd El-sadek, M. S.; Babu, S. Moorthy Current Applied Physics, Vol. 11, Issue 3 https://doi.org/10.1016/j.cap.2010.12.022	journal	May 2011
Evaluation of MnO _x , Mn ₂ O ₃ , and Mn ₃ O ₄ Electrodeposited Films for the Oxygen Evolution Reaction of Water Ramírez, Alejandra; Hillebrand, Philipp; Stellmach, Diana The Journal of Physical Chemistry C, Vol. 118, Issue 26 https://doi.org/10.1021/jp500939d	journal	June 2014
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
High valence 3p and transition metal based MOFs Devic, Thomas; Serre, Christian Chem. Soc. Rev., Vol. 43, Issue 16 https://doi.org/10.1039/C4CS00081A	journal	January 2014
Electrochemical corrosion of metallic biomaterials Pourbaix, Marcel Biomaterials, Vol. 5, Issue 3 https://doi.org/10.1016/0142-9612(84)90046-2	journal	May 1984
XPS and UPS examinations of passive layers on Ni and FE53Ni alloys Hoppe, Hans-Werner; Strehblow, Hans-Henning Corrosion Science, Vol. 31 https://doi.org/10.1016/0010-938X(90)90105-E	journal	January 1990
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
The formation and stability of hydrous oxide films on iron under potential cycling conditions in aqueous solution at high pH Burke, Laurence D.; Lyons, Michael E. G. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 198, Issue 2 https://doi.org/10.1016/0022-0728(86)90010-0	journal	February 1986
Oxidation energies of transition metal oxides within the $GGA + U$ framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
Peridotite weathering is the missing ingredient of Earth’s continental crust composition Beinlich, Andreas; Austrheim, Håkon; Mavromatis, Vasileios Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03039-9	journal	February 2018
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals Vydrov, Oleg A.; Heyd, Jochen; Krukau, Aliaksandr V. The Journal of Chemical Physics, Vol. 125, Issue 7 https://doi.org/10.1063/1.2244560	journal	August 2006
Thermal Barrier Coatings for Gas-Turbine Engine Applications Padture, N. P. Science, Vol. 296, Issue 5566 https://doi.org/10.1126/science.1068609	journal	April 2002
Photocurrent Spectroscopic Investigations of Passive Films on Chromium Sunseri, Carmelo Journal of The Electrochemical Society, Vol. 137, Issue 8 https://doi.org/10.1149/1.2086952	journal	January 1990

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