Modelling of catalytic systems towards green fuels

Identifier:  TDX:4317

Handle: https://hdl.handle.net/20.500.11797/TDX4317

Authors:  Morales Vidal, Jordi

Abstract:
With the current growth of the global population and the unsustainable increase of the energy demand and CO2 emissions, we need to move forward to more environmentally friendly socialeconomic models to mitigate the effects of climate change. In this scenario, the development of renewable energies and the valorisation of CO2 are called to play a crucial role. In order to make these two processes affordable, I have employed density functional theory simulations and established tight synergies with experimental testing and characterization to contribute in the search and design of novel catalytic materials towards green fuels. I have assessed the electrocatlytic propertiesof MOF-74 for oxygen evolution reaction, which is the bottleneck of green H2 production via water splitting. Defective structures have been identified as the active sites of these materials. In reference to CO2 valorisation, I have explored synthesis-structureperformance relationships of three metal-promoted metal oxides systems: ZnZrOx, M-In2O3, and Pd-In2O3/ZrO2. These systems have shown promising catalytic activity for the CO2 hydrogenation with green H2 to methanol, which is a vital commodity. The proper combination of oxidic and metallic phases has been revealed as key for maximizing the catalytic properties of these systems and achieve high methanol productivity. Overall, the features that dictate the electrocatalytic activity of MOF-74 materials for oxygen evolution reaction and the thermocatalytic properties of metalpromoted metal oxides for CO2 hydrogenation have been identified in this thesis. This paves the way to the design of novel catalytic materials for energy applications.