Advancing Solid Interfaces and Lubricants by First Principles Material Design

Project Information

SLIDE

Grant agreement ID: 865633

DOI 10.3030/865633

EC signature date 14 May 2020

Start date 1 November 2020

End date 31 October 2025

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost € 1 403 662,00

EU contribution € 1 403 662,00

Coordinated by

ALMA MATER STUDIORUM - UNIVERSITA DI BOLOGNA
Italy

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (37)

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

Author(s): 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
Published in: Carbon, Issue 228, 2024, Page(s) 119365, ISSN 0008-6223
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.carbon.2024.119365

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

Author(s): Philipp G. Grützmacher, Ahmad Majed, Edoardo Marquis, Xudong Sui, M. Clelia Righi, Markus Sauer, Annette Foelske, Michael Naguib, Carsten Gachot
Published in: Carbon, Issue 231, 2025, Page(s) 119695, ISSN 0008-6223
Publisher: 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

Author(s): Alberto Pacini, Mauro Ferrario, Sophie Loehle, M. Clelia Righi
Published in: The European Physical Journal Plus, Issue 139, 2024, ISSN 2190-5444
Publisher: Springer Science + Business Media
DOI: 10.1140/epjp/s13360-024-05348-z

Solid lubrication performance of hybrid Ti3C2T /MoS2 coatings

Author(s): 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
Published in: Carbon, Issue 225, 2024, Page(s) 119067, ISSN 0008-6223
Publisher: 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

Author(s): Stefanos Giaremis, Maria Clelia Righi
Published in: Surfaces and Interfaces, Issue 46, 2025, Page(s) 104105, ISSN 2468-0230
Publisher: Elsevier BV
DOI: 10.1016/j.surfin.2024.104105

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

Author(s): Y. Guan, E. Marquis, M. Clelia Righi, J. Galipaud, F. Dubreuil, J. Dufils, E. Macron, F. Dassenoy, M.-I. de Barros Bouchet
Published in: Tribology International, Issue 192, 2024, Page(s) 109307, ISSN 0301-679X
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.triboint.2024.109307

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

Author(s): M. Cutini, G. Forghieri, M. Ferrario, Maria Clelia Righi
Published in: Carbon, 2023, ISSN 0008-6223
Publisher: Pergamon Press Ltd.
DOI: 10.48550/arxiv.2304.06550

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

Author(s): Stefan Peeters, Alberto Barlini, Jayant Jain, Nitya Nand Gosvami, Maria Clelia Righi
Published in: Applied Surface Science, 2022, ISSN 0169-4332
Publisher: 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

Author(s): Gabriele Losi, Omar Chehaimi, Maria Clelia Righi
Published in: Journal of Chemical Theory and Computation, 2023, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.48550/arxiv.2304.14367

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

Author(s): Elisa Damiani, Margherita Marsili, Maria Clelia Righi
Published in: Carbon, 2024, ISSN 0008-6223
Publisher: Pergamon Press Ltd.
DOI: 10.2139/ssrn.4828492

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

Author(s): 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
Published in: Materials Today Nano, Issue 25, 2024, Page(s) 100464, ISSN 2588-8420
Publisher: Elsevier BV
DOI: 10.1016/j.mtnano.2024.100464

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

Author(s): Huong T. T. Ta, Nam V. Tran, M.C. Righi
Published in: Langmuir, 2023, ISSN 0743-7463
Publisher: American Chemical Society
DOI: 10.1021/acs.langmuir.3c01800

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

Author(s): E. Marquis, F. Benini, B. Anasori, A. Rosenkranz, Maria Clelia Righi
Published in: Nano Convergence, 2023, ISSN 2196-5404
Publisher: Spinger Open
DOI: 10.1186/s40580-023-00364-8

Perspectives of 2D MXene Tribology.

Author(s): Andreas Rosenkranz; Maria Clelia Righi; Anirudha V. Sumant; Babak Anasori; Vadym N. Mochalin
Published in: Advanced material, Issue 1, 2022, ISSN 1521-4095
Publisher: Wiley open library
DOI: 10.1002/adma.202207757

High-throughput generation of potential energy surfaces for solid interfaces

Author(s): Michael Wolloch, Gabriele Losi, Omar Chehaimi, Firat Yalcin, Mauro Ferrario, Maria Clelia Righi
Published in: Computational Materials Science, 2022, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2022.111302

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

Author(s): S. Peeters, C. Charrin, I. Duron, S. Loehlé, B. Thiebaut, Maria Clelia Righi
Published in: Materials Today Chemistry, 2021, ISSN 2468-5194
Publisher: Elsevier
DOI: 10.1016/j.mtchem.2021.100487

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

Author(s): Stefanos Giaremis, Maria Clelia Righi
Published in: Tribology International, Issue 204, 2025, Page(s) 110438, ISSN 0301-679X
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.triboint.2024.110438

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

Author(s): Gabriele Losi; Michele Cutini; Paolo Restuccia; M. Clelia Righi
Published in: 2D Materials, Issue 1, 2021, ISSN 2053-1583
Publisher: Springer
DOI: 10.1007/s40097-022-00478-1

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

Author(s): Edoardo Marquis; Michele Cutini; Babak Anasori; Andreas Rosenkranz; Maria Clelia Righi
Published in: Applied Nano Material, Issue 2, 2022, ISSN 2574-0970
Publisher: 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

Author(s): Martina Stella; Christian D. Lorenz; Maria Clelia Righi
Published in: 2D Materials, 2021, ISSN 2053-1583
Publisher: IOP Science
DOI: 10.1088/2053-1583/ac07ed

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

Author(s): P. Restuccia, G. Losi, O. Chehami, M. Marsili, Maria Clelia Righi
Published in: ACS Applied Materials & Interfaces, 2023, ISSN 1944-8244
Publisher: American Chemical Society
DOI: 10.1021/acsami.3c00662

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

Author(s): P. V. Antonov; P. Restuccia; M. C. Righi; J. W. M. Frenken
Published in: Nanoscale Advances, 2022, ISSN 2516-0230
Publisher: The Royal Society of Chemistry
DOI: 10.1039/d2na00283c

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

Author(s): F. Benini, N. Bassoli, P. Restuccia, M. Ferrario, Maria Clelia Righi
Published in: Molecules, 2023, ISSN 1420-3049
Publisher: 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

Author(s): Enrico Pedretti, Paolo Restuccia, Maria Clelia Righi
Published in: Computer Physics Communications, 2023, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1016/j.cpc.2023.108827

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

Author(s): Zhao Liu, Antoine Hinaut, Stefan Peeters, Sebastian Scherb, Ernst Meyer, Maria Clelia Righi and Thilo Glatzel
Published in: Nanomaterials, 2021, ISSN 2079-4991
Publisher: MDPI
DOI: 10.3390/nano12060968

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

Author(s): Stefan Peeters, Gabriele Losi, Paolo Restuccia, Maria Clelia Righi
Published in: Applied Surface Science, 2022, ISSN 0169-4332
Publisher: 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

Author(s): 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
Published in: Advanced Science, 2025, ISSN 2198-3844
Publisher: Wiley
DOI: 10.1002/advs.202415268

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

Author(s): Alessandra Ciniero, Giulio Fatti, Margherita Marsili, Daniele Dini, M. Clelia Righi
Published in: Nano Energy, 2023, ISSN 2211-2855
Publisher: 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

Author(s): Huong T.T. Ta, Mauro Ferrario, Sophie Loehlé, M. Clelia Righi
Published in: Computational Materials Today, Issue 1, 2024, Page(s) 100005, ISSN 2950-4635
Publisher: Elsevier BV
DOI: 10.1016/j.commt.2024.100005

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

Author(s): Seiji Kajita, Alberto Pacini, Gabriele Losi, Nobuaki Kikkawa, Maria Clelia Righ
Published in: Journal of Chemical Theory and Computation, 2023, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.48550/arXiv.2304.10967

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

Author(s): Francesca Benini, Paolo Restuccia, M.C. Righi
Published in: Applied Surface Science, 2023, ISSN 0169-4332
Publisher: Elsevier BV
DOI: 10.1016/j.apsusc.2023.158419

Aromatic molecules as sustainable lubricants explored by ab initio simulations

Author(s): S. Peeters, G. Losi, S. Loehlé, Clelia Righi
Published in: Carbon, 2023, ISSN 0008-6223
Publisher: 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

Author(s): Huong T. T. Ta, Nam V. Tram, M.C. Righi
Published in: ACS Applied Nano Materials, 2023, ISSN 2574-0970
Publisher: American Chemical Society
DOI: 10.1021/acsanm.3c02881

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

Author(s): Takeru Omiya, Enrico Pedretti, Manuel Evaristo, Albano Cavaleiro, Arménio C. Serra, Jorge F.J. Coelho, Fabio Ferreira, Maria Clelia Righi
Published in: Tribology International, Issue 200, 2025, Page(s) 110183, ISSN 0301-679X
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.triboint.2024.110183

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

Author(s): 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,
Published in: Advanced Materials, 2023, ISSN 1521-4095
Publisher: Wiley on line library
DOI: 10.1002/adma.202302076

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

Author(s): Nam V. Tran, Maria Clelia Righi
Published in: Carbon, 2022, ISSN 0008-6223
Publisher: Pergamon Press Ltd.
DOI: 10.48550/arxiv.2304.06438

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

Author(s): E. Poli, M. Cutini, M.A. Nosir, O. Chehaimi, M.C. Righi
Published in: Applied Surface Science, Issue 664, 2024, Page(s) 160177, ISSN 0169-4332
Publisher: Elsevier BV
DOI: 10.1016/j.apsusc.2024.160177