Search Results - "Restuccia, Paolo"

Tribochemistry of graphene on iron and its possible role in lubrication of steel by Restuccia, Paolo, Righi, M.C.

“…Recent tribological experiments revealed that graphene is able to lubricate macroscale steel-on-steel sliding contacts very effectively both in dry and humid…”
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First-Principles Simulation—Nano-Theory by Restuccia, Paolo

“…First-principles (or ab initio) simulation is one of the most significant theoretical approaches to study and model systems at the atomistic level [...]…”
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Xsorb: A software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface by Pedretti, Enrico, Restuccia, Paolo, Righi, M. Clelia

“…Molecular adsorption is the first important step of many surface-mediated chemical processes, from catalysis to lubrication. This phenomenon is controlled by…”
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Interaction of Water and Oxygen Molecules with Phosphorene: An Ab Initio Study by Benini, Francesca, Bassoli, Nicolò, Restuccia, Paolo, Ferrario, Mauro, Righi, Maria Clelia

“…Phosphorene, the 2D form of black phosphorus, has recently attracted interest for optoelectronic and tribological applications. However, its promising…”
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Altering the Properties of Graphene on Cu(111) by Intercalation of Potassium Bromide by Schulzendorf, Mathias, Hinaut, Antoine, Kisiel, Marcin, Jöhr, Res, Pawlak, Rémy, Restuccia, Paolo, Meyer, Ernst, Righi, Maria Clelia, Glatzel, Thilo

“…The catalytic growth on transition metal surfaces provides a clean and controllable route to obtain defect-free, monocrystalline graphene. However, graphene’s…”
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Doping carbon electrodes with sulfur achieves reversible sodium ion storage by de Tomas, Carla, Alabidun, Sarat, Chater, Luke, Darby, Matthew T, Raffone, Federico, Restuccia, Paolo, Au, Heather, Titirici, Magda M, Cucinotta, Clotilde S, Crespo-Ribadenyra, Maria

“…We present a combination of experiments and theory to study the effect of sulfur doping in hard carbons anodes for sodium-ion batteries. Hard carbons are…”
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Graphene and MoS2 interacting with water: A comparison by ab initio calculations by Levita, Giacomo, Restuccia, Paolo, Righi, M.C.

“…Although very similar in many technological applications, graphene and MoS2 bear significant differences if exposed to humid environments. As an example,…”
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Zinc dialkyldithiophosphates adsorption and dissociation on ferrous substrates: An ab initio study by Benini, Francesca, Restuccia, Paolo, Righi, M. Clelia

“…Zinc dialkyldithiophosphates (ZDDPs) have been commonly used as anti-wear additives in the automotive industry for the past 80 years. Despite their widespread…”
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Quantum Mechanics/Molecular Mechanics (QM/MM) applied to tribology: Real-time monitoring of tribochemical reactions of water at graphene edges by Restuccia, Paolo, Ferrario, Mauro, Righi, Maria Clelia

“…[Display omitted] •Application of a QM/MM, DFT based, approach for the study of tribological systems.•QM/MM is as accurate as fully ab initio methods in…”
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Monitoring water and oxygen splitting at graphene edges and folds: Insights into the lubricity of graphitic materials by Restuccia, Paolo, Ferrario, Mauro, Righi, M.C.

“…The functionality of graphene as lubricant material is affected by extrinsic factors, such as the film thickness and the environmental conditions. Graphite…”
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Unraveling the mechanism to form MoS 2 lubricant layers from MoDTC by ab initio simulations by Peeters, Stefan, Losi, Gabriele, Restuccia, Paolo, Righi, M.C.

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Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations by Nicolini, Paolo, Capozza, Rosario, Restuccia, Paolo, Polcar, Tomas

“…Molybdenum disulfide (MoS2) is a well-known and effective lubricant that provides extremely low values of coefficient of friction. It is known that the sliding…”
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High-Throughput First-Principles Prediction of Interfacial Adhesion Energies in Metal-on-Metal Contacts by Restuccia, Paolo, Losi, Gabriele, Chehaimi, Omar, Marsili, Margherita, Righi, M. Clelia

“…Adhesion energy, a measure of the strength by which two surfaces bind together, ultimately dictates the mechanical behavior and failure of interfaces. As…”
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Unraveling the mechanism to form MoS2 lubricant layers from MoDTC by ab initio simulations by Peeters, Stefan, Losi, Gabriele, Restuccia, Paolo, Righi, M.C.

“…The morphology of molybdenum disulfide (MoS2) is a crucial aspect to ensure the functionality of this remarkable 2D-material both in electronic and…”
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Tribochemical Reactions of MoDTC Lubricant Additives with Iron by Quantum Mechanics/Molecular Mechanics Simulations by Peeters, Stefan, Restuccia, Paolo, Loehlé, Sophie, Thiebaut, Benoit, Righi, M. C

“…The remarkable lubricant properties of molybdenum dithiocarbamates (MoDTCs) make this class of oil additives well-known in the automotive industry. However,…”
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Ideal adhesive and shear strengths of solid interfaces: A high throughput ab initio approach by Restuccia, Paolo, Levita, Giacomo, Wolloch, Michael, Losi, Gabriele, Fatti, Giulio, Ferrario, Mauro, Righi, M.C.

“…[Display omitted] •A protocol for high-throughput calculation of adhesion and shear strength is released.•The minimum energy path through the potential energy…”
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Characterization of Molybdenum Dithiocarbamates by First-Principles Calculations by Peeters, Stefan, Restuccia, Paolo, Loehlé, Sophie, Thiebaut, Benoit, Righi, M. C

“…Molybdenum dithiocarbamate (MoDTC) is a well-known lubricant additive, which, in tribological conditions, is capable of forming layers of MoS2 with excellent…”
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Corrigendum to “Tribochemistry of graphene on iron and its possible role in lubrication of steel” [Carbon 106 (2016) 118–124] by Restuccia, Paolo, Righi, M.C.

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Solid-lubrication performance of Ti3C2Tx - Effect of tribo-chemistry and exfoliation by Rosenkranz, Andreas, Wang, Bo, Zambrano, Dario, Marqués Henríquez, Javier, Aguilar-Hurtado, Jose Y., Marquis, Edoardo, Restuccia, Paolo, Wyatt, Brian C., Righi, M. Clelia, Anasori, Babak

“…Multi-layer Ti3C2Tx coatings have demonstrated an outstanding wear performance with excellent durability due to beneficial tribo-layers formed. However, the…”
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Solid-lubrication performance of Ti3C2T - Effect of tribo-chemistry and exfoliation by Rosenkranz, Andreas, Wang, Bo, Zambrano, Dario, Marqués Henríquez, Javier, Aguilar-Hurtado, Jose Y., Marquis, Edoardo, Restuccia, Paolo, Wyatt, Brian C., Righi, M. Clelia, Anasori, Babak

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