28.05.2019 - Stéphane Kenmoe, "Water adsorption and oxidation on transition metal oxide surfaces: insights from first principles calculations"

Water adsorption and oxidation on transition metal oxide surfaces: insights from first principles calculations

The abundance of water at ambient conditions and its participation in important technological processes have made the study of its interfacial properties a topic of pivotal importance. Oxides being the most common surfaces substrates in nature, their interaction  with water hence plays an important role many domains of technological relevance . Among the oxides, ZnO and TiO2 substrates have captured great attention due to their large range of applications. These include gas sensors, catalysts and catalyst support in heterogeneous catalysis including photo-catalysis, atmospheric corrosion, cosmetics and solar cells...  For rational design and improvement of the performance of these substrates, the ability to control their properties as a function of environmental conditions is essential. For this purpose, we have performed these recent years a series of theoretical investigations in which DFT calculations, ab initio thermodynamics,  molecular dynamics simulations and excited states calculations were combined to address the geometry, dynamics, electronic structure, binding mechanisms, chemical reactivity, (photo)catalytic and optical properties of the interface between water and these oxides.