Functionalized two-dimensional membranes and materials for solar-to-fuel devices: a multiscale computational approach

Calvani, D. (2024)

Doctoral Thesis

In the current global context, there is a pressing need to address sustainable energy supplies to safeguard our Planet and its ecosystems. The choices made by human society have a significant impact on genetic evolution and climate. To ensure a better future for all, it is crucial to exercise foresight, foster collaboration across various sectors, and reach agreements based on fair and ethical principles. Science plays a pivotal role in advancing energy conversion, offering the potential for significant scientific breakthroughs that contribute to the protection and respect of our World. Specifically, the development of solar-to-fuel devices holds promise for achieving this transition to green energy. This Ph.D. dissertation centers on the development and functionalization of 2D membranes and materials, which constitute integral components of these conversion devices. The optimization of functionalized 2D materials necessitates a comprehensive computational design approach. This involves the adoption of a multiscale computational framework for the thorough design of these materials and the precise prediction and understanding of molecular processes, encompassing molecular self-assembly, ion transport, and catalytic surface reactions.

• Computational Simulations
• Molecular Self-Assembly
• Classical Molecular Dynamics
• Proton Exchange Membrane
• Nano Defects
• Reactive Molecular Dynamics
• Metadynamics
• Water Oxidation Catalyst
• DFT-based Molecular Dynamics

• All authors: Calvani, D.
• Supervisor: Groot, H.J.M. de: Buda, F.
• Committee: Ubbink, M.; Schneider, G.F.; Jeuken, L.J.C.; Doblhoff-Dier, K.; Duin, A.C.T. van; Heine, T.
• Qualification: Doctor (dr.)
• Awarding Institution: Leiden Institute of Chemistry (LIC), Faculty of Science, Leiden University
• Date: 2024-03-05