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The focus of my work lies in the interdisciplinary area of theoretical modeling for catalysis by design, related to the fields of computational chemistry, physical chemistry, physics, chemistry and materials science & technology. Synergy between theory and experiment is essential for successful research into novel catalytic materials and plays a central role in my research activities. In particular, my interests have been to model the complex structure of functional (nano) materials and to understand –at the molecular level– the nature of the (active) surface of a solid catalyst as well as the elementary steps of chemical reactions that take place on these surfaces. The simulations have been carried out using state-of-the-art first-principles quantum mechanical calculations by means of density functional theory (DFT), molecular dynamics and Monte Carlo simulations. The electronic structure theory data combined with statistical thermodynamics has been used to include the effects of a realistic environment (multi-component gas at relevant conditions of pressure and temperature). Reaction pathways of prominent molecular processes have been identified using transition-state search algorithms. The simulation of core-level shifts, vibrational spectra and scanning tunneling spectroscopy (STM) images have allowed the interpretation of experimental data, and the validation of the theoretical modeling. A very important aspect of my work has been the interpretation of a variety of calculated electronic and physicochemical properties for understanding experiments, the challenging of general accepted views, and the successful prediction of novel structures.
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Materials Today Sustainabilitypp.100783, (2024)
JOURNAL OF CATALYSIS (2023): 115107-115107
ACS CATALYSISno. 19 (2023): 12994-13007
ACS Catalysisno. 7 (2022): 3845-3857
ACS applied materials & interfacesno. 45 (2022): 50739-50750
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