First-principles based models for lateral interactions of adsorbates

Más información sobre el libro

Focusing on the adsorption of gas-phase molecules, this work explores the complexities of heterogeneously catalyzed processes, emphasizing the influence of lateral interactions among neighboring particles on bond strength to substrates. It highlights the challenges in quantifying these interactions at a microscopic level and advocates for a model that derives parameters from electronic structure theory. The thesis discusses two limiting cases of a qualitative model, aiming to ensure that parameters maintain their microscopic significance in mesoscopic models.