Publications de Francesco Ambrosio

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

To examine whether suitable conditions occur for the water splitting reaction at their interfaces with liquid water, we determine the pH-dependent surface coverage for a series of semiconductors, including GaAs, GaP, GaN, CdS, ZnO, SnO2, and rutile and ana ...

2020

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Berend Smit, Alfredo Pasquarello, Kyriakos Stylianou, Francesco Ambrosio, Gloria Capano, Stavroula Kampouri

The photo-active MIL-125 and MIL-125-NH2 metal-organic frameworks (MOFs), despite having a very similar crystalline structure, exhibit different optical behaviors. Luminescence in MIL-125 decays in about 1 ns, while for its amino counterpart, the lifetime ...

2020

Picture of the wet electron: a localized transient state in liquid water

Alfredo Pasquarello, Francesco Ambrosio, Michele Pizzochero

A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic observations, but its binding energy and atomic structure have remained highly ...

2019

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

American Physical Society (APS)2019

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Alfredo Pasquarello, Nicola Marzari, Francesco Ambrosio, Oliviero Andreussi, Zhendong Guo

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

2019

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

Alfredo Pasquarello, Francesco Ambrosio, Patrick Gono

We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic model interfaces with and without the water molecules. We compare the results a ...

2019

Reactivity and energy level of a localized hole in liquid water

Alfredo Pasquarello, Francesco Ambrosio

We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...

2018

Francesco Ambrosio

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Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Picture of the wet electron: a localized transient state in liquid water

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

Reactivity and energy level of a localized hole in liquid water

Absolute Energy Levels of Liquid Water

Alignment of Redox Levels at Semiconductor-Water Interfaces

Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Picture of the wet electron: a localized transient state in liquid water

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

Reactivity and energy level of a localized hole in liquid water

Absolute Energy Levels of Liquid Water

Alignment of Redox Levels at Semiconductor-Water Interfaces

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2