Imperial College London

DrPaoloRestuccia

Faculty of Natural SciencesDepartment of Chemistry

 
 
 
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109Molecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Publication Type
Year
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28 results found

Benini F, Restuccia P, Righi MC, 2024, Zinc dialkyldithiophosphates adsorption and dissociation on ferrous substrates: An ab initio study, Applied Surface Science, Vol: 642, ISSN: 0169-4332

Zinc dialkyldithiophosphates (ZDDPs) have been commonly used as anti-wear additives in the automotive industry for the past 80 years. Despite their widespread use, a general agreement on their primary functioning mechanism is still lacking. The morphology and composition of the ZDDPs phosphate-based tribofilm, which is essential for its lubricant functioning, have been widely studied experimentally. However, the formation process and the relevant driving forces are still largely debated. In particular, it is unclear whether the stress-induced molecular dissociation occurs in the bulk oil or on the substrate. In this work, we employ ab initio density-functional theory simulations to compare ZDDP fragmentation in vacuum and over a reactive substrate, considering the effects of surface oxidation on the dissociation path. To do so, we developed a computational protocol to study the effects of shear stress on molecules. Our results show that the molecular dissociation is endothermic in the absence of a supporting substrate, while in the presence of an iron substrate, it becomes highly energetically favoured. Moreover, the presence of the substrate changes the reaction path, inducing the detachment of organophosphorus units from Zn-S ones. At the same time, surface oxidation reduces the molecule–substrate interaction. These findings provide valuable insights into the early stages of the formation of phosphate-based tribofilms.

Journal article

Pedretti E, Restuccia P, Righi MC, 2023, Xsorb: A software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface, COMPUTER PHYSICS COMMUNICATIONS, Vol: 291, ISSN: 0010-4655

Journal article

Losi G, Cutini M, Restuccia P, Righi MCet al., 2023, Modeling phosphorene and MoS<sub>2</sub> interacting with iron: lubricating effects compared to graphene, JOURNAL OF NANOSTRUCTURE IN CHEMISTRY, Vol: 13, Pages: 497-505, ISSN: 2008-9244

Journal article

Restuccia P, Losi G, Chehaimi O, Marsili M, Righi MCet al., 2023, High-Throughput First-Principles Prediction of Interfacial Adhesion Energies in Metal-on-Metal Contacts, ACS APPLIED MATERIALS & INTERFACES, Vol: 15, Pages: 19624-19633, ISSN: 1944-8244

Journal article

de Tomas C, Alabidun S, Chater L, Darby MT, Raffone F, Restuccia P, Au H, Titirici MM, Cucinotta CS, Crespo-Ribadenyra Met al., 2023, Doping carbon electrodes with sulfur achieves reversible sodium ion storage, JOURNAL OF PHYSICS-ENERGY, Vol: 5, ISSN: 2515-7655

Journal article

Benini F, Bassoli N, Restuccia P, Ferrario M, Righi MCet al., 2023, Interaction of Water and Oxygen Molecules with Phosphorene: An Ab Initio Study, MOLECULES, Vol: 28

Journal article

Peeters S, Losi G, Restuccia P, Righi MCet al., 2022, Unraveling the mechanism to form MoS<sub>2</sub> lubricant layers from MoDTC by ab initio simulations, APPLIED SURFACE SCIENCE, Vol: 606, ISSN: 0169-4332

Journal article

Antonov P, Restuccia P, Righi MC, Frenken JWMet al., 2022, Attractive curves: the role of deformations in adhesion and friction on graphene, NANOSCALE ADVANCES, Vol: 4, Pages: 4175-4184, ISSN: 2516-0230

Journal article

Kousar K, Dowhyj M, Walczak MS, Ljungdahl T, Wetzel A, Oskarsson H, Walton AS, Restuccia P, Harrison NM, Lindsay Ret al., 2022, Corrosion inhibition in acidic environments: key interfacial insights with photoelectron spectroscopy, FARADAY DISCUSSIONS, Vol: 236, Pages: 374-388, ISSN: 1359-6640

Journal article

Restuccia P, Ahmad EA, Harrison NM, 2022, A transferable prediction model of molecular adsorption on metals based on adsorbate and substrate properties, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 24, Pages: 16545-16555, ISSN: 1463-9076

Journal article

Restuccia P, 2021, First-Principles Simulation-Nano-Theory, CRYSTALS, Vol: 11

Journal article

Kousar K, Walczak MS, Ljungdahl T, Wetzel A, Oskarsson H, Restuccia P, Ahmad EA, Harrison NM, Lindsay Ret al., 2021, Corrosion inhibition of carbon steel in hydrochloric acid: Elucidating the performance of an imidazoline-based surfactant, Corrosion Engineering Science and Technology, Vol: 180, Pages: 1-8, ISSN: 0007-0599

A combination of electrochemical measurement and interface analysis have been applied to characterise the interaction of OMID, an exemplar imidazoline-based corrosion inhibitor, with carbon steel in 1 M hydrochloric acid. Corrosion inhibition efficiency data indicate that excellent performance is achieved well below the critical micelle concentration. High resolution X-ray photoelectron spectra demonstrate that, as the corrosion rate decreases, the interface evolves towards one comprising OMID bound to film-free carbon steel. This latter result provides key input for those researchers attempting to predict corrosion inhibitor functionality through atomic scale interfacial modelling, and so identify next generation chemistries.

Journal article

Peeters S, Restuccia P, Loehle S, Thiebaut B, Righi MCet al., 2020, Tribochemical Reactions of MoDTC Lubricant Additives with Iron by Quantum Mechanics/Molecular Mechanics Simulations, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 124, Pages: 13688-13694, ISSN: 1932-7447

Journal article

Losi G, Restuccia P, Righi MC, 2020, Superlubricity in phosphorene identified by means of <i>ab initio</i> calculations, 2D MATERIALS, Vol: 7, ISSN: 2053-1583

Journal article

Restuccia P, Ferrario M, Righi MC, 2020, Quantum Mechanics/Molecular Mechanics (QM/MM) applied to tribology: Real-time monitoring of tribochemical reactions of water at graphene edges, COMPUTATIONAL MATERIALS SCIENCE, Vol: 173, ISSN: 0927-0256

Journal article

Restuccia P, Ferrario M, Righi MC, 2020, Monitoring water and oxygen splitting at graphene edges and folds: Insights into the lubricity of graphitic materials, CARBON, Vol: 156, Pages: 93-103, ISSN: 0008-6223

Journal article

Peeters S, Restuccia P, Loehle S, Thiebaut B, Righi MCet al., 2019, Characterization of Molybdenum Dithiocarbamates by First-Principles Calculations, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 123, Pages: 7007-7015, ISSN: 1089-5639

Journal article

Schulzendorf M, Hinaut A, Kisiel M, Jöhr R, Pawlak R, Restuccia P, Meyer E, Righi MC, Glatzel Tet al., 2019, Altering the properties of graphene on Cu(111) by intercalation of potassium bromide, ACS Nano, Vol: 13, Pages: 5485-5492, ISSN: 1936-0851

The catalytic growth on transition metal surfaces provides a clean and controllable route to obtain defect-free, monocrystalline graphene. However, graphene's optical and electronic properties are diminished by the interaction with the metal substrate. One way to overcome this obstacle is the intercalation of atoms and molecules decoupling the graphene and restoring its electronic structure. We applied noncontact atomic force microscopy to study the structural and electric properties of graphene on clean Cu(111) and after the adsorption of KBr or NaCl. By means of Kelvin probe force microscopy, a change in graphene's work function has been observed after the deposition of KBr, indicating a changed graphene-substrate interaction. Further measurements of single-electron charging events as well as X-ray photoelectron spectroscopy confirmed an electronic decoupling of the graphene islands by KBr intercalation. The results have been compared with density functional theory calculations, supporting our experimental findings.

Journal article

Restuccia P, Righi MC, 2019, Tribochemistry of graphene on iron and its possible role in lubrication of steel (vol 106, pg 118, 2016), CARBON, Vol: 141, Pages: 794-794, ISSN: 0008-6223

Journal article

Fatti G, Restuccia P, Calandra C, Righi MCet al., 2018, Phosphorus Adsorption on Fe(110): An ab Initio Comparative Study of Iron Passivation by Different Adsorbates, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 122, Pages: 28105-28112, ISSN: 1932-7447

Journal article

Restuccia P, Levita G, Wolloch M, Losi G, Fatti G, Ferrario M, Righi MCet al., 2018, Ideal adhesive and shear strengths of solid interfaces: A high throughput ab initio approach, COMPUTATIONAL MATERIALS SCIENCE, Vol: 154, Pages: 517-529, ISSN: 0927-0256

Journal article

Wolloch M, Levita G, Restuccia P, Righi MCet al., 2018, Interfacial Charge Density and Its Connection to Adhesion and Frictional Forces, PHYSICAL REVIEW LETTERS, Vol: 121, ISSN: 0031-9007

Journal article

Righi MC, Restuccia P, Fatti G, 2018, High throughput and multi-scale quantum-mechanics / molecular-mechanics calculations applied to lubricants, 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Nicolini P, Capozza R, Restuccia P, Polcar Tet al., 2018, Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations, ACS APPLIED MATERIALS & INTERFACES, Vol: 10, Pages: 8937-8946, ISSN: 1944-8244

Journal article

Marchetto D, Restuccia P, Ballestrazzi A, Righi MC, Rota A, Valeri Set al., 2017, Surface passivation by graphene in the lubrication of iron: A comparison with bronze, CARBON, Vol: 116, Pages: 375-380, ISSN: 0008-6223

Journal article

Restuccia P, Ferrario M, Silvestrelli PL, Mistura G, Righi MCet al., 2016, Size-dependent commensurability and its possible role in determining the frictional behavior of adsorbed systems, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 18, Pages: 28997-29004, ISSN: 1463-9076

Journal article

Levita G, Restuccia P, Righi MC, 2016, Graphene and MoS2 interacting with water: A comparison by ab initio calculations, CARBON, Vol: 107, Pages: 878-884, ISSN: 0008-6223

Journal article

Restuccia P, Righi MC, 2016, Tribochemistry of graphene on iron and its possible role in lubrication of steel, CARBON, Vol: 106, Pages: 118-124, ISSN: 0008-6223

Journal article

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