My research has been focussed on the analysis of the properties of systems in Material Science by means of first-principles simulation methods. I work in two research lines with the common goal of searching for new tentative materials for applications in catalysis:
1. Quantum-mechanical simulations of the structural and electronic properties of nanometric clusters. I am interested in studying the reactivity of both O2/CO co-adsorption and H2 adsorption on pure and doped clusters. The main interest is related to the search of more active CO oxidation catalysts as well as materials for an efficient H storage.
2. Simulation analysis of liquid-solid interfaces: the wetting problem. From a technological point of view, partial or complete wetting of the surface by the fluid is one of the main influences on catalyst efficiency.
Departamento de Física Fundamental
Facultad de Ciencias
Universidad Nacional de Educación a Distancia (UNED)
Despacho: 2.03
Teléfono: +34 913988863
E-mail: emfernandez@fisfun.uned.es