CompNanoCat is a research group of the Universitat Autònoma de Barcelona aiming to provide atomistic insights on catalytic activity of materials through quantum based simulations
Goals
Our mission is to provide fundamental principles at an atomistic level to rationalize the catalytic activity of materials; guide catalyst design for the development of more efficient processes; and optimize already applied reactions. Our focuss includes thermal catalysis, electrocatalysis and photocatalysis for the synthesis of sustainable fuels and chemicals.
Tools
We use quantum based simulations mainly within the Density Functional Theory (DFT) to study the reactivity of molecules and materials. This includes both the exploration of the potential energy surface and ab-initio molecular dynamics (AIMD) simulations with and without periodic boundary conditions. The group has expertise on the construction of atomistic models for metal and metal oxides nanoparticles.
Strategy
We combine fully computational fundamental studies focused on establishing general trends and principles describing the factors controlling the reactivity of our selected process of interest with close collaborations with World leading experimental groups to understand lab experiments, optimize catalytic processes and develop new catalyst for a more sustainable chemistry.
Latest publications
Ru Nanoparticles Ligated by an N-Heterocyclic Carbene Derived from Uracil Nucleoside as Selective Antimicrobial Agents
Regulating Ni oxidation states through ruthenium incorporation in Ni based catalysts