Publication
Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment
Related publications (38)
Hematite Photoanodes for Solar Water Splitting: A Detailed Spectroelectrochemical Analysis on the pH-Dependent Performance
Nestor Guijarro Carratala, Florian Le Formal, Yongpeng Liu, Florent Alexandre Boudoire
The effect of the electrolyte pH on the performance of metal oxide photoanodes for solar water oxidation has not been fully resolved, and contrasting views have been presented in recent reports. Herein, a comprehensive set of spectroelectrochemical techniq ...
AMER CHEMICAL SOC2019Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation
Nicola Marzari, Ivano Eligio Castelli
The perovskite yttrium tantalum oxynitride is theoretically proposed as a promising semiconductor for solar water splitting because of the predicted band gap and energy positions of band edges. In experiments, however, we show here that depending on the pr ...
AMER CHEMICAL SOC2019High-Resolution Data Sets Unravel the Effects of Sources and Meteorological Conditions on Nitrate and Its Gas-Particle Partitioning
Athanasios Nenes, Qianyu Zhao, Yan Feng
Nitrate is one of the most abundant inorganic water-soluble ions in fine particulate matter (PM2.5). However, the formation mechanism of nitrate in the ambient atmosphere, especially the impacts of its semivolatility and the various existing forms of nitro ...
2019Reactivity 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 ...
ROYAL SOC CHEMISTRY2018Characterization of aerosol composition, aerosol acidity, and organic acid partitioning at an agriculturally intensive rural southeastern US site
Athanasios Nenes, Yixing Chen, Hairun Guo
The implementation of stringent emission regulations has resulted in the decline of anthropogenic pollutants including sulfur dioxide (SO2), nitrogen oxides (NO x), and carbon monoxide (CO). In contrast, ammonia (NH3) emissions are largely unregulated, wit ...
Copernicus GmbH2018Nanocrystalline Boron-Doped Diamond as a Corrosion-Resistant Anode for Water Oxidation via Si Photoelectrodes
Kevin Sivula, Jun Ho Yum, Ladislav Kavan, Florian Le Formal, Petr Ashcheulov
Due to its high sensitivity to corrosion, the use of Si in direct photoelectrochemical (PEC) water-splitting systems that convert solar energy into chemical fuels has been greatly limited. Therefore, the development of low-cost materials resistant to corro ...
AMER CHEMICAL SOC2018Amorphous Cobalt Vanadium Oxide as a Highly Active Electrocatalyst for Oxygen Evolution
The water-splitting reaction provides a promising mechanism to store renewable energies in the form of hydrogen fuel. The oxidation half-reaction, the oxygen evolution reaction (OER), is a complex four-electron process that constitutes an efficiency bottle ...
2018Electronic Levels of Excess Electrons in Liquid Water
Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio
We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...
Amer Chemical Soc2017Single-Molecule Vibrational Spectroscopy of H2O on Anatase TiO2(101)
Klaus Kern, Christian Alexander Stephan Dette, Feliciano Giustino, Shai Mangel
Atomic level understanding of water on titanium dioxide (TiO2), in particular the mineral form anatase, is exceptionally important, considering its practical applications including photocatalytic water-splitting, photoinduced hydrophilicity , and water pur ...
American Chemical Society2017Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs
Alfredo Pasquarello, Assil Bouzid
We show that constant-Fermi-level ab initio molecular dynamics can be used as a computer-based tool to reveal and control relevant defects in semiconductor materials. In this scheme, the Fermi level can be set at any position within the band gap during the ...
Amer Physical Soc2017