Advancing Solid Interfaces and Lubricants by First Principles Material Design

Información del proyecto

SLIDE

Identificador del acuerdo de subvención: 865633

DOI

10.3030/865633

Fecha de la firma de la CE 14 Mayo 2020

Fecha de inicio 1 Noviembre 2020

Fecha de finalización 31 Octubre 2025

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 1 403 662,00

Aportación de la UE

€ 1 403 662,00

Coordinado por

ALMA MATER STUDIORUM - UNIVERSITA DI BOLOGNA
Italy

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (41)

Superlubricity from mechanochemically activated aromatic molecules of natural origin: A new concept for green lubrication

Autores: Yun Long, Alberto Pacini, Mauro Ferrario, Nam Van Tran, S. Peeters, Benoit Thiebaut, Sophie Loehlé, Jean Michel Martin, M. Clelia Righi, Maria-Isabel De Barros Bouchet
Publicado en: Carbon, Edición 228, 2024, Página(s) 119365, ISSN 0008-6223
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.carbon.2024.119365

Transition metal carbo chalcogenides: A novel family of 2D solid lubricants

Autores: Philipp G. Grützmacher, Ahmad Majed, Edoardo Marquis, Xudong Sui, M. Clelia Righi, Markus Sauer, Annette Foelske, Michael Naguib, Carsten Gachot
Publicado en: Carbon, Edición 231, 2025, Página(s) 119695, ISSN 0008-6223
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.carbon.2024.119695

Advancing tribological simulations of carbon-based lubricants with active learning and machine learning molecular dynamics

Autores: Alberto Pacini, Mauro Ferrario, Sophie Loehle, M. Clelia Righi
Publicado en: The European Physical Journal Plus, Edición 139, 2024, ISSN 2190-5444
Editor: Springer Science + Business Media
DOI: 10.1140/epjp/s13360-024-05348-z

Solid lubrication performance of hybrid Ti3C2T /MoS2 coatings

Autores: Guido Boidi, Dario Zambrano, Sabine Schwarz, Edoardo Marquis, Markus Varga, Manel Rodríguez Ripoll, Ewald Badisch, Maria Clelia Righi, Carsten Gachot, Philipp G. Grützmacher, Andreas Rosenkranz
Publicado en: Carbon, Edición 225, 2024, Página(s) 119067, ISSN 0008-6223
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.carbon.2024.119067

Tuning the adsorption of H2O, H2 and O2 molecules on diamond surfaces by B-doping

Autores: Stefanos Giaremis, Maria Clelia Righi
Publicado en: Surfaces and Interfaces, Edición 46, 2025, Página(s) 104105, ISSN 2468-0230
Editor: Elsevier BV
DOI: 10.1016/j.surfin.2024.104105

Friction control by load-induced structure modification of overbased detergent in fully formulated lubricant

Autores: Y. Guan, E. Marquis, M. Clelia Righi, J. Galipaud, F. Dubreuil, J. Dufils, E. Macron, F. Dassenoy, M.-I. de Barros Bouchet
Publicado en: Tribology International, Edición 192, 2024, Página(s) 109307, ISSN 0301-679X
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.triboint.2024.109307

Adhesion, Friction and Tribochemical reactions at the Diamond-Silica Interface

Autores: M. Cutini, G. Forghieri, M. Ferrario, Maria Clelia Righi
Publicado en: Carbon, 2023, ISSN 0008-6223
Editor: Pergamon Press Ltd.
DOI: 10.48550/arxiv.2304.06550

Adsorption and decomposition of ZDDP on lightweight metallic substrates: Ab initio and experimental insights

Autores: Stefan Peeters, Alberto Barlini, Jayant Jain, Nitya Nand Gosvami, Maria Clelia Righi
Publicado en: Applied Surface Science, 2022, ISSN 0169-4332
Editor: Elsevier BV
DOI: 10.1016/j.apsusc.2022.153947

TribChem: a Software for the First-principles, High-Throughput Study of Solid Interfaces and their Tribological properties

Autores: Gabriele Losi, Omar Chehaimi, Maria Clelia Righi
Publicado en: Journal of Chemical Theory and Computation, 2023, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.48550/arxiv.2304.14367

Tuning the Adhesion of Diamond/Copper Interfaces Through Surface Chemical Modifications and Reconstruction

Autores: Elisa Damiani, Margherita Marsili, Maria Clelia Righi
Publicado en: Carbon, 2024, ISSN 0008-6223
Editor: Pergamon Press Ltd.
DOI: 10.2139/ssrn.4828492

Solid-lubrication performance of Ti3C2T - Effect of tribo-chemistry and exfoliation

Autores: Andreas Rosenkranz, Bo Wang, Dario Zambrano, Javier Marqués Henríquez, Jose Y. Aguilar-Hurtado, Edoardo Marquis, Paolo Restuccia, Brian C. Wyatt, M. Clelia Righi, Babak Anasori
Publicado en: Materials Today Nano, Edición 25, 2024, Página(s) 100464, ISSN 2588-8420
Editor: Elsevier BV
DOI: 10.1016/j.mtnano.2024.100464

Atomistic Wear Mechanisms in Diamond: Effects of Surface Orientation, Stress, and Interaction with Adsorbed Molecules

Autores: Huong T. T. Ta, Nam V. Tran, M.C. Righi
Publicado en: Langmuir, 2023, ISSN 0743-7463
Editor: American Chemical Society
DOI: 10.1021/acs.langmuir.3c01800

Efect of vacancies and edges in promotingwater chemisorption on titanium-based MXenes

Autores: E. Marquis, F. Benini, B. Anasori, A. Rosenkranz, Maria Clelia Righi
Publicado en: Nano Convergence, 2023, ISSN 2196-5404
Editor: Spinger Open
DOI: 10.1186/s40580-023-00364-8

Perspectives of 2D MXene Tribology.

Autores: Andreas Rosenkranz; Maria Clelia Righi; Anirudha V. Sumant; Babak Anasori; Vadym N. Mochalin
Publicado en: Advanced material, Edición 1, 2022, ISSN 1521-4095
Editor: Wiley open library
DOI: 10.1002/adma.202207757

High-throughput generation of potential energy surfaces for solid interfaces

Autores: Michael Wolloch, Gabriele Losi, Omar Chehaimi, Firat Yalcin, Mauro Ferrario, Maria Clelia Righi
Publicado en: Computational Materials Science, 2022, ISSN 0927-0256
Editor: Elsevier BV
DOI: 10.1016/j.commatsci.2022.111302

Reducing friction and wear with alkyl gallate additives in water-based lubricants

Autores: Yun Long, Jean Michel Martin, Frederic Dubreuil, Benoit Thiebaut, Sophie Loehle, Huong T.T. Ta, Mauro Ferrario, M. Clelia Righi, Maria-Isabel De Barros Bouchet
Publicado en: Materials Today Nano, Edición 30, 2025, Página(s) 100629, ISSN 2588-8420
Editor: Elsevier BV
DOI: 10.1016/j.mtnano.2025.100629

Importance of the catalytic effect of the substrate in the functionality of lubricant additives: the case of molybdenum dithiocarbamates

Autores: S. Peeters, C. Charrin, I. Duron, S. Loehlé, B. Thiebaut, Maria Clelia Righi
Publicado en: Materials Today Chemistry, 2021, ISSN 2468-5194
Editor: Elsevier
DOI: 10.1016/j.mtchem.2021.100487

Exploring atomistic wear mechanisms in B-doped diamond surfaces via ab initio calculations

Autores: Stefanos Giaremis, Maria Clelia Righi
Publicado en: Tribology International, Edición 204, 2025, Página(s) 110438, ISSN 0301-679X
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.triboint.2024.110438

Probing additives for green lubricants with the aid of machine learning molecular dynamics: The case of gallate molecules for aqueous solutions

Autores: Huong Thi Thuy Ta, Mauro Ferrario, Sophie Loehlé, Maria Clelia Righi
Publicado en: Applied Surface Science, Edición 695, 2025, Página(s) 162836, ISSN 0169-4332
Editor: Elsevier BV
DOI: 10.1016/j.apsusc.2025.162836

Modeling phosphorene and $$\hbox {MoS}_{2}$$ interacting with iron: lubricating effects compared to graphene

Autores: Gabriele Losi; Michele Cutini; Paolo Restuccia; M. Clelia Righi
Publicado en: 2D Materials, Edición 1, 2021, ISSN 2053-1583
Editor: Springer
DOI: 10.1007/s40097-022-00478-1

Nanoscale MXene Interlayer and Substrate Adhesion for Lubrication: A Density Functional Theory Study

Autores: Edoardo Marquis; Michele Cutini; Babak Anasori; Andreas Rosenkranz; Maria Clelia Righi
Publicado en: Applied Nano Material, Edición 2, 2022, ISSN 2574-0970
Editor: American Chemical Society
DOI: 10.1021/acsanm.2c01847

Effects of intercalated water on the lubricity of sliding layers under load: a theoretical investigation on MoS2

Autores: Martina Stella; Christian D. Lorenz; Maria Clelia Righi
Publicado en: 2D Materials, 2021, ISSN 2053-1583
Editor: IOP Science
DOI: 10.1088/2053-1583/ac07ed

High-Throughput First-Principles Prediction of Interfacial Adhesion Energies in Metal-on-Metal Contacts

Autores: P. Restuccia, G. Losi, O. Chehami, M. Marsili, Maria Clelia Righi
Publicado en: ACS Applied Materials & Interfaces, 2023, ISSN 1944-8244
Editor: American Chemical Society
DOI: 10.1021/acsami.3c00662

Attractive curves: the role of deformations in adhesion and friction on graphene

Autores: P. V. Antonov; P. Restuccia; M. C. Righi; J. W. M. Frenken
Publicado en: Nanoscale Advances, 2022, ISSN 2516-0230
Editor: The Royal Society of Chemistry
DOI: 10.1039/d2na00283c

Interaction of Water and Oxygen Molecules with Phosphorene: An Ab Initio Study

Autores: F. Benini, N. Bassoli, P. Restuccia, M. Ferrario, Maria Clelia Righi
Publicado en: Molecules, 2023, ISSN 1420-3049
Editor: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules28083570

Xsorb: a software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface

Autores: Enrico Pedretti, Paolo Restuccia, Maria Clelia Righi
Publicado en: Computer Physics Communications, 2023, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1016/j.cpc.2023.108827

2D KBr/Graphene Heterostructures—Influence on Work Function and Friction

Autores: Zhao Liu, Antoine Hinaut, Stefan Peeters, Sebastian Scherb, Ernst Meyer, Maria Clelia Righi and Thilo Glatzel
Publicado en: Nanomaterials, 2021, ISSN 2079-4991
Editor: MDPI
DOI: 10.3390/nano12060968

Unraveling the mechanism to form MoS lubricant layers from MoDTC by ab initio simulations

Autores: Stefan Peeters, Gabriele Losi, Paolo Restuccia, Maria Clelia Righi
Publicado en: Applied Surface Science, 2022, ISSN 0169-4332
Editor: Elsevier BV
DOI: 10.1016/j.apsusc.2022.154880

Advanced Solid Lubrication with COK‐47: Mechanistic Insights on the Role of Water and Performance Evaluation

Autores: Hanglin Li, Xudong Sui, Pablo Ayala, Edoardo Marquis, Hannah Rabl, Adrian Ertl, Pierluigi Bilotto, Yazhuo Shang, Jiusheng Li, Lu Xu, Maria Clelia Righi, Dominik Eder, Carsten Gachot
Publicado en: Advanced Science, 2025, ISSN 2198-3844
Editor: Wiley
DOI: 10.1002/advs.202415268

Defects drive the tribocharging strength of PTFE: An ab-initio study

Autores: Alessandra Ciniero, Giulio Fatti, Margherita Marsili, Daniele Dini, M. Clelia Righi
Publicado en: Nano Energy, 2023, ISSN 2211-2855
Editor: Elsevier BV
DOI: 10.1016/j.nanoen.2023.108502

Ab initio informed machine learning potential for tribochemistry and mechanochemistry: Application for eco–friendly gallate lubricant additive

Autores: Huong T.T. Ta, Mauro Ferrario, Sophie Loehlé, M. Clelia Righi
Publicado en: Computational Materials Today, Edición 1, 2024, Página(s) 100005, ISSN 2950-4635
Editor: Elsevier BV
DOI: 10.1016/j.commt.2024.100005

Accurate multiscale simulation of frictional interfaces by Quantum Mechanics/Green's Function molecular dynamics

Autores: Seiji Kajita, Alberto Pacini, Gabriele Losi, Nobuaki Kikkawa, Maria Clelia Righ
Publicado en: Journal of Chemical Theory and Computation, 2023, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.48550/arXiv.2304.10967

Zinc dialkyldithiophosphates adsorption and dissociation on ferrous substrates: An ab initio study

Autores: Francesca Benini, Paolo Restuccia, M.C. Righi
Publicado en: Applied Surface Science, 2023, ISSN 0169-4332
Editor: Elsevier BV
DOI: 10.1016/j.apsusc.2023.158419

Aromatic molecules as sustainable lubricants explored by ab initio simulations

Autores: S. Peeters, G. Losi, S. Loehlé, Clelia Righi
Publicado en: Carbon, 2023, ISSN 0008-6223
Editor: Pergamon Press Ltd.
DOI: 10.48550/arxiv.2304.06501

Nanotribological Properties of Oxidized Diamond/Silica Interfaces: Insights into the Atomistic Mechanisms of Wear and Friction by Ab Initio Molecular Dynamics Simulations

Autores: Huong T. T. Ta, Nam V. Tram, M.C. Righi
Publicado en: ACS Applied Nano Materials, 2023, ISSN 2574-0970
Editor: American Chemical Society
DOI: 10.1021/acsanm.3c02881

Synergistic effects of nitrogen-containing functionalized copolymer and silicon-doped DLC for friction and wear reduction

Autores: Takeru Omiya, Enrico Pedretti, Manuel Evaristo, Albano Cavaleiro, Arménio C. Serra, Jorge F.J. Coelho, Fabio Ferreira, Maria Clelia Righi
Publicado en: Tribology International, Edición 200, 2025, Página(s) 110183, ISSN 0301-679X
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.triboint.2024.110183

Se Nano-Powder Conversion into Lubricious 2D Selenide Layers by Tribochemical Reactions

Autores: P.G. Grützmacher, M. Cutini, E. Marquis, M. Rodríguez Ripoll, H. Riedl, P. Kutrowatz, S. Bug, C.J. Hsu, J. Bernardi, C. Gachot, A. Erdemir and M.C. Righi,
Publicado en: Advanced Materials, 2023, ISSN 1521-4095
Editor: Wiley on line library
DOI: 10.1002/adma.202302076

Tribology of 2D black phosphorus – Current state-of-the-art and future potential

Autores: Guido Boidi, Bettina Ronai, Dominikus Heift, Francesca Benini, Markus Varga, Maria Clelia Righi, Andreas Rosenkranz
Publicado en: Advances in Colloid and Interface Science, Edición 328, 2024, Página(s) 103180, ISSN 0001-8686
Editor: Elsevier BV
DOI: 10.1016/j.cis.2024.103180

Ab initio insights into the interaction mechanisms between H2,H2O, and O2 molecules with diamond surfaces

Autores: Nam V. Tran, Maria Clelia Righi
Publicado en: Carbon, 2022, ISSN 0008-6223
Editor: Pergamon Press Ltd.
DOI: 10.48550/arxiv.2304.06438

A Different Perspective on the Solid Lubrication Performance of Black Phosphorous: Friend or Foe?

Autores: Matteo Vezzelli, Manel Rodríguez Ripoll, Sabine Schwarz, Ali Erdemir, Maria Clelia Righi, Carsten Gachot
Publicado en: Advanced Engineering Materials, 2024, ISSN 1438-1656
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/adem.202401756

Effects of surface chemical modifications on the adhesion of metallic interfaces. An high-throughput first-principle analysis

Autores: E. Poli, M. Cutini, M.A. Nosir, O. Chehaimi, M.C. Righi
Publicado en: Applied Surface Science, Edición 664, 2024, Página(s) 160177, ISSN 0169-4332
Editor: Elsevier BV
DOI: 10.1016/j.apsusc.2024.160177