Publications by Francesco Nattino

Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory

Molecular understanding of the electrochemical oxidation of metals and the electro-reduction of metal oxides is of pivotal importance for the rational design of catalyst-based devices where metal(oxide) electrodes play a crucial role. Operando monitoring a ...

AMER CHEMICAL SOC2020

Operando XANES from first-principles and its application to iridium oxide

Nicola Marzari, Francesco Nattino

Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction mechanism on irid ...

ROYAL SOC CHEMISTRY2020

Solvent-Aware Interfaces in Continuum Solvation

Nicola Marzari, Oliviero Andreussi, Francesco Nattino, Nicolas Georg Hörmann

Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of co ...

AMER CHEMICAL SOC2019

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

AMER CHEMICAL SOC2019

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino, Matthew Truscott

Continuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity of these in the field of materials science, it remains unclear which features ...

AMER INST PHYSICS2019

An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

The CO2 electroreduction reaction (CO2RR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although polycrystalline Cu surfaces have ...

AMER CHEMICAL SOC2019

HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments

Francesco Nattino

The dissociation of water on a transition-metal catalyst is a fundamental step in relevant industrial processes such as the water-gas shift reaction and steam reforming. Although many theoretical studies have been performed, quantitative agreement between ...

AMER INST PHYSICS2018

Ab Initio Molecular Dynamics Calculations versus Quantum-State- Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas−Surface Reaction

Rainer Beck, Helen Jane Chadwick, Hirokazu Ueta, Maarten Eduard van Reijzen, Francesco Nattino

The dissociative chemisorption of methane on metal surfaces is of fundamental and practical interest, being a rate-limiting step in the steam reforming process. The reaction is best modeled with quantum dynamics calculations, but these are currently not gu ...

Amer Chemical Soc2014