Vibrationally Promoted Dissociation of Water on Ni(111)

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Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023

Surface segregation in high-entropy alloys from alchemical machine learning

Michele Ceriotti, Sandip De, Guillaume André Jean Fraux, Arslan Mazitov, Nataliya Lopanitsyna

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

Iop Publishing Ltd2024

Selection and Optimal Use of Nanoporous Materials for Adsorption Energy Technologies

Emanuele Piccoli

Due to the large waste of heat in the power and industrial sectors, our use of energy is inefficient. Moreover, it relies on rapidly depleting and greenhouse-gas-emitting sources such as fossil fuels. While the scarcity of energy resources is a relevant so ...

EPFL2023

Renewable energy integration and waste heat valorization in aluminum remelting for co-producing kerosene and methanol

François Maréchal, Daniel Alexander Florez Orrego, Meire Ellen Gorete Ribeiro Domingos

The aluminium sector relies on natural gas for the conversion of recycled scrap into new feedstock, which results in substantial atmospheric emissions. Hydric resources are also impacted, as they serve as heat sinks for the waste heat generated during the ...

Associazione Italiana Di Ingegneria Chimica2024

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

The simultaneous Selective Catalytic Reduction of N2O and NO over Fe-exchanged zeolites

Filippo Buttignol

Iron-exchanged zeolites are industrial heterogeneous catalysts deployed to remediate anthropogenic emissions of both nitrous oxide (N2O) and nitrogen oxides (NOx = NO + NO2). Despite the extensive scientific attention received, limited knowledge is availab ...

EPFL2024

Probing Water Dissociation and Oxygen Replacement on Partially Oxygen-Covered Cu(111) by Reflection Absorption Infrared Spectroscopy

Mateusz Suchodol, Rainer Beck, Harmina Vejayan

The presence of chemisorbed oxygen on the Cu(111) surface is known to strongly reduce the activation barrier for water dissociation as compared to bare Cu(111). Here, we present direct experimental evidence for the hydrogen abstraction mechanism responsibl ...

2023

On Multiphysical Couplings in Energy Geotechnics: Relevance and Applications

Alessio Ferrari

Energy Geotechnics includes several applications related to the recovery and storage of energy from and into the ground, energy transportation, and the management of waste and carbon dioxide generated from energy use. These applications often involve the n ...

Wei Wu, Universität für Bodenkultur2023

Solvent- and catalyst-free reduction of CO2 with ammonia borane

Andreas Züttel, Liping Zhong, Youngdon Ko

Ammonia borane (AB) has been extensively studied as a solid-state hydrogen storage material. On the other hand, its reactivity with CO2 is still unclear, especially in the solid state. By carefully controlling the CO2 pressure and temperature, AB efficient ...

Royal Soc Chemistry2024

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Sandra Saade

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024