Computational studies for the description of electronic and optical properties for photocatalysis in Metal Organic Frameworks

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Publications associées (32)

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This Thesis provides a comprehensive and correlative investigation of the microstructure, chemical state, and electrochemical reactivity of manganese oxide (MnOx) films, aiming to gain a deeper understanding of the deposition and dissolution mechanism of M ...

EPFL2024

Stability and degradation of (oxy)nitride photocatalysts for solar water splitting

Sophia Haussener, Franky Esteban Bedoya Lora

Advancing towards alternative technologies for the sustainable production of hydrogen is a necessity for the successful integration of this potentially green fuel in the future. Photocatalytic and photoelectrochemical water splitting are promising concepts ...

2024

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

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Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

EPFL2024

Modeling, design and economics of PEC devices

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Photo-electrochemical (PEC) devices allow for converting solar energy into chemical energy and for the production of energetically dense solar fuels. Light absorption, charge separation and transport, electrochemical reactions, and ionic transport are requ ...

EPFL2024

Orbital-Resolved DFT plus U for Molecules and Solids

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We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach

Berend Smit, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero, Beatriz Bueno Mouriño

Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The "Clean, Uniform, Refined with Automatic Tracki ...

WILEY-V C H VERLAG GMBH2023

A Simple, Transition Metal Catalyst-Free Method for the Design of Complex Organic Building Blocks Used to Construct Porous Metal-Organic Frameworks

Jocelyn Richard Roth, Wendy Lee Queen, Ilia Kochetygov, Anita Justin, Till Marian Schertenleib, Jordi Espin Marti, Sophia Alessandra Pache, Nazanin Taheri

The design of metal-organic frameworks (MOFs) having large pore sizes and volumes often requires the use of complex organic ligands, currently synthesized using costly and time-consuming palladium-catalyzed coupling chemistry. Thus, in the present work, a ...

Wiley-VCH Verlag GmbH2023

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Ganna Gryn'ova, Juliette Veronique Schleicher

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

AMER CHEMICAL SOC2023

Electro- and photochemical H-2 generation by Co(ii) polypyridyl-based catalysts bearing ortho-substituted pyridines

Rosario Scopelliti, Euro Solari, Albert Ruggi, Vincent Artero, Fiorella Lucarini

Cobalt(II) complexes featuring hexadentate amino-pyridyl ligands have been recently discovered as highly active catalysts for the Hydrogen Evolution Reaction (HER), whose high performance arises from the possibility of assisting proton transfer processes v ...

ROYAL SOC CHEMISTRY2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

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Tuning the reactivity of uranium towards small molecules in multimetallic complexes

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One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

EPFL2023

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