In this talk I'm going to present some of the experiments and projects that are currently active at the Universidad de Costa Rica in the area of nanoscience. In particular I'm going to mention some projects where the support of DFT and MD calculations will have a relevant impact in the interpretation and comprehension of present experimental results. In the second part, I'm going to focus on a specific project: "Ca-Co phosphates as catalysts in water electrolysis". This project aims to study the catalytic properties of Pakhomovskyite. Pakhomovskyite is a vivianite structure with layers of cobalt phosphate structures that are joined together by hydrogen bonds. This structure has been proposed for various cobalt based catalysts. The main advantage is that the structure can sustain changes in oxidation state while the same structure remains. The experimental results lead to important questions in water splitting catalysis. Nevertheless, none theoretical work has been done in this material. Therefore, in the present project we aim to use DFT calculations in order to study its magnetic and electronic properties, allowing us to select the best candidates to be synthesized later by the experimental group.
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