Sfoglia per Autore
Direct styrene hydrogenation on a metal-free boron–nitrogen doped carbon catalyst
2025 Gupta, N; Soni, A; Kumar, S; Shandilya, M; Inico, E; Barlocco, I; Di Liberto, G; Villa, A
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study
2025 Manzi, E; Stamatakis, M; Di Liberto, G; Pacchioni, G
Resolving the Nanostructure of Carbon Nitride-Supported Single-Atom Catalysts
2025 Allasia, N; Xu, S; Jafri, S; Borfecchia, E; Cipriano, L; Terraneo, G; Tosoni, S; Mino, L; Di Liberto, G; Pacchioni, G; Vile, G
Design of Ni-coordinated MOF on stainless steel via electrodeposition as efficient and stable oxygen evolution electrode for alkaline water electrolysis
2025 Volanti, V; Zaffora, A; Iannucci, L; Grassini, S; Inico, E; Saetta, C; Di Liberto, G; Santamaria, M
Modeling Single Atom Catalysts
2024 Saetta, C; Barlocco, I; Di Liberto, G; Pacchioni, G
Elucidating the Li-ion solvation structure in quasi-solid electrolytes by first principles calculations
2024 Ceribelli, N; DI LIBERTO, G; Giordano, L
Role of solvation model on the stability of oxygenates on Pt(111): A comparison between microsolvation, extended bilayer, and extended metal/water interface
2024 Di Liberto, G; Giordano, L
Host–Guest Interactions and Transport Mechanism in Poly(vinylidene fluoride)-Based Quasi-Solid Electrolytes for Lithium Metal Batteries
2024 Vallana, N; Carena, E; Ceribelli, N; Mezzomo, L; Di Liberto, G; Mauri, M; Ferrara, C; Lorenzi, R; Giordano, L; Ruffo, R; Mustarelli, P
Predicting the Stability of Single-Atom Catalysts in Electrochemical Reactions
2024 Di Liberto, G; Giordano, L; Pacchioni, G
CO2 electroreduction on single atom catalysts: the role of the DFT functional
2024 Misra, D; Di Liberto, G; Pacchioni, G
Stable, while Still Active? A DFT Study of Cu, Ag, and Au Single Atoms at the C3N4/TiO2 Interface
2024 Di Liberto, G; Tosoni, S
PVDF-HFP Based, Quasi-Solid Nanocomposite Electrolytes for Lithium Metal Batteries
2024 Carena, E; Mezzomo, L; Vallana, N; Ceribelli, N; Di Liberto, G; Mostoni, S; Ferrara, C; Mauri, M; Lorenzi, R; Giordano, L; Ruffo, R; Mustarelli, P
Impact of quantum size effects to the band gap of catalytic materials: a computational perspective
2024 Inico, E; Saetta, C; Di Liberto, G
Copper Single Atoms Chelated on Ligand-Modified Carbon for Ullmann-type C−O Coupling
2024 Ruta, V; Di Liberto, G; Moriggi, F; Ivanov, Y; Divitini, G; Bussetti, G; Barbera, V; Bajada, M; Galimberti, M; Pacchioni, G; Vilé, G
Decoding the Role of Adsorbates Entropy in the Reactivity of Single-Atom Catalysts
2024 Di Simone, E; Vile, G; Di Liberto, G; Pacchioni, G
Key ingredients for the screening of single atom catalysts for the hydrogen evolution reaction: the case of titanium nitride
2024 Saetta, C; Barlocco, I; DI LIBERTO, G; Pacchioni, G
Key ingredients for the screening of single atom catalysts for the hydrogen evolution reaction: the case of titanium nitride
2024 Saetta, C; Barlocco, I; DI LIBERTO, G; Pacchioni, G
Electrochemical Nitrogen Reduction Reaction from Ab Initio Thermodynamics: Single versus Dual Atom Catalysts
2024 Barlocco, I; Spotti, M; Di Liberto, G; Pacchioni, G
Hydration of MgO, CaO, SrO, and BaO (001) Surfaces from First Principles
2024 Maleki, F; Inico, E; Di Liberto, G
Key Ingredients for the Modeling of Single-Atom Electrocatalysts
2024 Di Liberto, G; Pacchioni, G
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