This research is centered on the rational design of homogeneous catalysts based on organometallic complexes, with a strong emphasis on ligand engineering. This work systematically explores how electronic and steric modulation of ligands—particularly N-heterocyclic carbenes (NHCs), N-heterocyclic olefins (NHOs), and polydentate phosphane-based systems—controls catalytic performance. Mainly, we have worked on the development of:
Iridium and rhodium complexes featuring tailored NHC ligands for hydrosilylation, transfer hydrogenation, C–H functionalization, and CO2 reduction.
Cobalt- and manganese-based catalysts as Earth-abundant alternatives to noble metals, particularly for hydrogen storage-related transformations.
Hemilabile and polydentate ligand frameworks, including ether-functionalized NHC and NHO ligands and phosphane–triazole systems, enabling fine control over coordination flexibility, catalyst stabilization, and catalytic turnover.
Bimetallic and cooperative systems, exploiting metal–metal and ligand-enabled cooperativity to enhance reactivity.
Our catalyst design philosophy integrates: Fine-tuning donor/acceptor properties, exploiting ligand hemilability, stabilizing low-coordinate intermediates, and promoting outer-sphere and cooperative reactivity pathways. These strategies have enabled high activity and selectivity in transformations such as hydrosilylation of alkynes, formic acid dehydrogenation, CO2 fixation, nucleophilic fluorination, multicomponent reactions, and dehydrogenative coupling of hydrosilanes.
A defining feature of our research is the mechanistic investigation that accompanies catalyst development. Our studies integrate stoichiometric reactivity experiments, detailed kinetic analyses, advanced spectroscopic characterization, isolation and structural elucidation of key intermediates, and complementary computational (DFT) investigations. The theoretical studies have been carried out within the framework of a long-standing collaboration with Dr. Julen Munárriz and Prof. Víctor Polo, enabling a close interplay between experimental and computational approaches.
Together, these contributions have significantly advanced mechanistic understanding in homogeneous catalysis, particularly by demonstrating how rational ligand design can modulate the reaction landscape and switch between inner- and outer-sphere pathways.
A major research line over the last decade focuses on formic acid dehydrogenation and hydrogen storage in Liquid Organic Hydrogen Carriers (LOHCs). In this area, we have combined catalyst development with detailed mechanistic analysis to understand and optimize hydrogen release processes. Key contributions include: (i) Mechanistic elucidation of Ir- and Rh-catalyzed formic acid dehydrogenation, (ii) Identification of the role of protic ligands and NHC/NHO systems in promoting efficient H2 evolution, (iii) Investigation of solvent and green cosolvent effects on catalytic performance, (iv) Development of cobalt-based catalysts as sustainable alternatives to precious metals, (v) Study of hemilabile ligands for tuning activity and catalyst robustness.
In collaboration with Prof. Jesús Pérez-Torrente and Dr. Enrique Carretero, we have developed TiO2-based photocatalytic systems for the abatement of atmospheric NOx pollutants. Through the design and optimization of photocatalytic coatings on glass surfaces, we systematically examined structure–activity relationships and the key operational parameters governing NO oxidation under continuous-flow conditions. This work connects fundamental research with environmental applications, translating molecular- and materials-level (surface) understanding into practical technologies aimed at mitigating atmospheric pollution.