Tesis doctorales

The project focuses on the design and characterization of metal-oxide-based catalysts for dry reforming of methane with carbon dioxide (DRM). This process is thermodynamically unfavorable and requires high temperatures to activate stable methane and carbon dioxide molecules, but produces a synthesis gas suitable for the production of oxygenated products and complex hydrocarbons. The main objective is to optimize these catalysts to reduce greenhouse gas (GHG) emissions by transforming them into valuable products. Molecular simulations using VASP software and machine learning techniques will be used, combined with advanced synthesis and experimental characterization methods. The research will address both model systems and real catalysts, analyzing their chemisorption and reactivity properties.

Historically, noble metal catalysts such as platinum, palladium, rhodium and ruthenium have shown high activity and stability for DRM, but their high cost and scarcity limit their use. Alternatively, nickel (Ni) and cobalt (Co) are more accessible and show high activity and selectivity, although they present stability issues due to carbon deposition and sintering. Ceria (CeO2) has been identified as a promising support for Ni or Co catalysts, due to its redox and acid-base properties that improve stability and limit carbon deposition. Ceria facilitates the activation of reactants and limits sintering at high temperatures. Recent research has shown that Ni-CeO2 and Co-CeO2 catalysts are highly efficient and stable for DRM at relatively low temperatures. The reduction in the methane activation barrier in these catalysts confirms that metal-support interactions are key for methane activation.

This project will also focus on exploring new materials, optimizing surface features, and combining in situ experiments with density functional theory (DFT) simulations to better understand reaction pathways and carbon formation. The final objective is to design advanced and stable catalysts that can be used in industrial syngas production from the two main greenhouse gases, contributing to a cleaner and more sustainable future.