Luca Brugnoli
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View article: Neural Network-Based Interatomic Potential for the Study of Thermal and Mechanical Properties of Siliceous Zeolites
Neural Network-Based Interatomic Potential for the Study of Thermal and Mechanical Properties of Siliceous Zeolites Open
Molecular dynamics simulations of zeolites are commonly employed for the characterization of their framework dynamics and response to the application of temperature and pressure. While classical interatomic potentials are commonly used for…
View article: Neural Network-Based Interatomic Potential for the Study of Thermal and Mechanical Properties of Siliceous Zeolites
Neural Network-Based Interatomic Potential for the Study of Thermal and Mechanical Properties of Siliceous Zeolites Open
Molecular dynamics simulations of zeolites are commonly employed for the characterization of their framework dynamics and response to the application of temperature and pressure. While classical interatomic potentials are commonly used for…
View article: New Atomistic Insights on the Chemical Mechanical Polishing of Silica Glass with Ceria Nanoparticles
New Atomistic Insights on the Chemical Mechanical Polishing of Silica Glass with Ceria Nanoparticles Open
Reactive molecular dynamics simulations have been used to simulate the chemical mechanical polishing (CMP) process of silica glass surfaces with the ceria (111) and (100) surfaces, which are predominantly found in ceria nanoparticles. Sinc…
View article: Development and Application of a ReaxFF Reactive Force Field for Cerium Oxide/Water Interfaces
Development and Application of a ReaxFF Reactive Force Field for Cerium Oxide/Water Interfaces Open
Ceria (CeO2) is a well-known catalytic oxide with many environmental, energy production, and industrial applications, most of them involving water as a reactant, byproduct, solvent, or simple spectator. In this work, we parameterized a Ce/…
View article: O<sub>2</sub> Activation over Ag-Decorated CeO<sub>2</sub>(111) and TiO<sub>2</sub>(110) Surfaces: A Theoretical Comparative Investigation
O<sub>2</sub> Activation over Ag-Decorated CeO<sub>2</sub>(111) and TiO<sub>2</sub>(110) Surfaces: A Theoretical Comparative Investigation Open
Periodic spin-polarized hybrid density functional theory calculations have been performed to investigate the reactivity of pristine, O-defective, and Ag-decorated CeO2(111) and TiO2(110) surfaces with a small Ag10 cluster toward O2. The ad…
View article: H<sub>2</sub> Dissociation and Water Evolution on Silver-Decorated CeO<sub>2</sub>(111): A Hybrid Density Functional Theory Investigation
H<sub>2</sub> Dissociation and Water Evolution on Silver-Decorated CeO<sub>2</sub>(111): A Hybrid Density Functional Theory Investigation Open
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View article: Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO<sub>2</sub> and Ce<sub>2</sub>O<sub>3</sub>
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO<sub>2</sub> and Ce<sub>2</sub>O<sub>3</sub> Open
CeO2 based materials are very attractive as catalytic components for industrial processes and environmentally friendly technologies; therefore, a reliable and computationally affordable theoretical description of the main properties of cer…