Dominique Costa

Axe

Théorie et Simulation Numérique

E-mail

dominique.costa@chimieparistech.psl.eu

Phone

+33(0)6 06 46 46 75

Localisation

Grade

DR2

Fonction

visiteur

Publications

Publications

2023

DFT Study of Cl − Ingress into Organic Self-Assembled Monolayers on Aluminum

Fatah Chiter, Dominique Costa, Matic Poberžnik, Ingrid Milošev, Philippe Marcus, Anton Kokalj

Journal of The Electrochemical Society 170:071504 (2023)10.1149/1945-7111/ace334

Insight at the atomic scale of corrosion inhibition: DFT study of 8-hydroxyquinoline on oxidized aluminum surfaces

Fatah Chiter, Dominique Costa, Nadine Pébère, Philippe Marcus, Corinne Lacaze-Dufaure

Physical Chemistry Chemical Physics 25:4284-4296 (2023)10.1039/D2CP04626A

Atomistic insights on enhanced passivity: DFT study of substitutional Mo on Cr2O3 and Fe2O3 surfaces

Xian Huang, Dominique Costa, Boubakar Diawara, Vincent Maurice, Philippe Marcus

Corrosion Science 224:111543 (2023)10.1016/j.corsci.2023.111543

2022

Leucine on Silica: A Combined Experimental and Modeling Study of a System Relevant for Origins of Life, and the Role of Water Coadsorption

Hagop Abadian, Pauline Cornette, Dominique Costa, Alberto Mezzetti, Christel Gervais, Jean-François Lambert

Langmuir 38:8038-8053 (2022)10.1021/acs.langmuir.2c00841

DFT screening of adsorption of biodiesel molecules on aluminum and stainless steel surfaces

Claudia Cantarelli, Benoît Darenne, Maira Alves Fortunato, Theodorus de Bruin, Dominique Costa

Results in Surfaces and Interfaces 6:100050 (2022)10.1016/j.rsurfi.2022.100050

Chemical interaction, self-ordering and corrosion inhibition properties of 2-mercaptobenzothiazole monolayers: DFT atomistic modelling on metallic copper

Fatah Chiter, Dominique Costa, Vincent Maurice, Philippe Marcus

Corrosion Science 209:110658 (2022)10.1016/j.corsci.2022.110658

ToF-SIMS, XPS and DFT Study of the Adsorption of 2-mercaptobenzothiazole on Copper in Neutral Aqueous Solution and Corrosion Protection in Chloride Solution

Eléa Vernack, Sandrine Zanna, Antoine Seyeux, Dominique Costa, Fatah Chiter, Philippe Tingaut, Philippe Marcus

Corrosion Science 110854 (2022)10.1016/j.corsci.2022.110854

2021

Atomic Scale Insight into Corrosion Inhibition: DFT Study of 2-Mercaptobenzimidazole on Locally De-Passivated Copper Surfaces

Fatah Chiter, Dominique Costa, Vincent Maurice, Philippe Marcus

Journal of The Electrochemical Society 168:121507 (2021)10.1149/1945-7111/ac405c

DFT investigation of 2-mercaptobenzothiazole adsorption on model oxidized copper surfaces and relationship with corrosion inhibition

Fatah Chiter, Dominique Costa, Vincent Maurice, Philippe Marcus

Applied Surface Science 537 (2021)10.1016/j.apsusc.2020.147802

Model Study of Penetration of Cl− Ions from Solution into Organic Self-Assembled-Monolayer on Metal Substrate: Trends and Modeling Aspects

Anton ; Kokalj, Dominique Costa

Journal of The Electrochemical Society 168 (2021)10.1149/1945-7111/ac0a24

The Effects of Perfluoroalkyl and Alkyl Backbone Chains, Spacers, and Anchor Groups on the Performance of Organic Compounds as Corrosion Inhibitors for Aluminum Investigated Using an Integrative Experimental-Modeling Approach

I. Milošev, A. Kokalj, M. Poberžnik, Ch. Carrière, D. Zimerl, J. Iskra, A. Nemes, D. Szabó, S. Zanna, A. Seyeux, Dominique Costa, J. Rábai, P. Marcus

Journal of The Electrochemical Society 168:071506 (2021)10.1149/1945-7111/ac0d3d

2020

Adsorption of 2-mercaptobenzimidazole Corrosion Inhibitor on Copper: DFT Study on Model Oxidized Interfaces

Fatah Chiter, Dominique Costa, Vincent Maurice, Philippe Marcus

Journal of The Electrochemical Society 167:161506 (2020)10.1149/1945-7111/abcd4f

DFT-Based Cu(111)||Cu2O(111) Model for Copper Metal Covered by Ultrathin Copper Oxide: Structure, Electronic Properties, and Reactivity

Fatah Chiter, Dominique Costa, Vincent Maurice, Philippe Marcus

Journal of Physical Chemistry C 124:17048-17057 (2020)10.1021/acs.jpcc.0c04453

Relation between Surface Composition and Electronic Properties of Native Oxide Films on an Aluminium-Copper Alloy Studied by DFT

P. Cornette, Dominique Costa, P. Marcus

Journal of The Electrochemical Society 167:161501 (2020)10.1149/1945-7111/abc9a1

The native oxide film on a model aluminium-copper alloy studied by XPS and ToF-SIMS

P. Cornette, S. Zanna, A. Seyeux, Dominique Costa, P. Marcus

Corrosion Science 174:108837 (2020)10.1016/j.corsci.2020.108837

Editors’ Choice—The Effect of Anchor Group and Alkyl Backbone Chain on Performance of Organic Compounds as Corrosion Inhibitors for Aluminum Investigated Using an Integrative Experimental-Modeling Approach

I. Milošev, D. Zimerl, Ch. Carriére, S. Zanna, A. Seyeux, J. Iskra, S. Stavber, F. Chiter, M. Poberžnik, Dominique Costa, A. Kokalj, P. Marcus

Journal of The Electrochemical Society 167:061509 (2020)10.1149/1945-7111/ab829d

DFT study of n-alkyl carboxylic acids on oxidized aluminum surfaces: From standalone molecules to self-assembled-monolayers

Matic Poberžnik, Fatah Chiter, Ingrid Milošev, Philippe Marcus, Dominique Costa, Anton Kokalj

Applied Surface Science 525:146156 (2020)10.1016/j.apsusc.2020.146156

DFT studies of 2-mercaptobenzothiazole and 2-mercaptobenzimidazole as corrosion inhibitors for copper

Eléa Vernack, Dominique Costa, Philippe Tingaut, Philippe Marcus

Corrosion Science 174:108840 (2020)10.1016/j.corsci.2020.108840

2019

In Situ EC-STM Study and DFT Modeling of the Adsorption of Glycerol on Cu(111) in NaOH Solution

Shoshan Abrahami, Fatah Chiter, Lorena Klein, Vincent Maurice, Herman Terryn, Dominique Costa, Philippe Marcus

Journal of Physical Chemistry C 123:22228-22238 (2019)10.1021/acs.jpcc.9b04856

Electrochemical, Surface-Analytical, and Computational DFT Study of Alkaline Etched Aluminum Modified by Carboxylic Acids for Corrosion Protection and Hydrophobicity

I. Milošev, T. Bakarič, S. Zanna, A. Seyeux, P. Rodič, M. Poberžnik, F. Chiter, P. Cornette, Dominique Costa, A. Kokalj, P. Marcus

Journal of The Electrochemical Society 166:C3131-C3146 (2019)10.1149/2.0181911jes

Co-binding of pharmaceutical compounds at mineral surfaces: Molecular investigations of dimer formation at goethite/water interfaces

Jing Xu, Remi Marsac, Dominique Costa, Wei Cheng, Feng Wu, Jean-François Boily, Khalil Hanna

Environmental Science and Technology 51:8343-8349 (2017)10.1021/acs.est.7b02835

Dominique Costa

2023

DFT Study of Cl − Ingress into Organic Self-Assembled Monolayers on Aluminum

Insight at the atomic scale of corrosion inhibition: DFT study of 8-hydroxyquinoline on oxidized aluminum surfaces

Atomistic insights on enhanced passivity: DFT study of substitutional Mo on Cr2O3 and Fe2O3 surfaces

2022

Leucine on Silica: A Combined Experimental and Modeling Study of a System Relevant for Origins of Life, and the Role of Water Coadsorption

DFT screening of adsorption of biodiesel molecules on aluminum and stainless steel surfaces

Chemical interaction, self-ordering and corrosion inhibition properties of 2-mercaptobenzothiazole monolayers: DFT atomistic modelling on metallic copper

ToF-SIMS, XPS and DFT Study of the Adsorption of 2-mercaptobenzothiazole on Copper in Neutral Aqueous Solution and Corrosion Protection in Chloride Solution

2021

Atomic Scale Insight into Corrosion Inhibition: DFT Study of 2-Mercaptobenzimidazole on Locally De-Passivated Copper Surfaces

DFT investigation of 2-mercaptobenzothiazole adsorption on model oxidized copper surfaces and relationship with corrosion inhibition

Model Study of Penetration of Cl− Ions from Solution into Organic Self-Assembled-Monolayer on Metal Substrate: Trends and Modeling Aspects

The Effects of Perfluoroalkyl and Alkyl Backbone Chains, Spacers, and Anchor Groups on the Performance of Organic Compounds as Corrosion Inhibitors for Aluminum Investigated Using an Integrative Experimental-Modeling Approach

2020

Adsorption of 2-mercaptobenzimidazole Corrosion Inhibitor on Copper: DFT Study on Model Oxidized Interfaces

DFT-Based Cu(111)||Cu2O(111) Model for Copper Metal Covered by Ultrathin Copper Oxide: Structure, Electronic Properties, and Reactivity

Relation between Surface Composition and Electronic Properties of Native Oxide Films on an Aluminium-Copper Alloy Studied by DFT

The native oxide film on a model aluminium-copper alloy studied by XPS and ToF-SIMS

Editors’ Choice—The Effect of Anchor Group and Alkyl Backbone Chain on Performance of Organic Compounds as Corrosion Inhibitors for Aluminum Investigated Using an Integrative Experimental-Modeling Approach

DFT study of n-alkyl carboxylic acids on oxidized aluminum surfaces: From standalone molecules to self-assembled-monolayers

DFT studies of 2-mercaptobenzothiazole and 2-mercaptobenzimidazole as corrosion inhibitors for copper

2019

In Situ EC-STM Study and DFT Modeling of the Adsorption of Glycerol on Cu(111) in NaOH Solution

Electrochemical, Surface-Analytical, and Computational DFT Study of Alkaline Etched Aluminum Modified by Carboxylic Acids for Corrosion Protection and Hydrophobicity

2018

How Does Collagen Adsorb on Hydroxyapatite? Insights From Ab Initio Simulations on a Polyproline Type II Model

Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces

Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces

2017

Theoretical study of the Pb adsorption on Ni, Cr, Fe surfaces and on Ni based alloys

DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface

Adsorption of phenyl phosphate on Ni-Cr alloy surface: Experimental and theoretical investigations

Co-binding of pharmaceutical compounds at mineral surfaces: Molecular investigations of dimer formation at goethite/water interfaces

2015

Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity

Revisiting carbenium chemistry on amorphous silica-alumina: Unraveling their milder acidity as compared to zeolites

Bimodal Acidity at the Amorphous Silica/Water Interface