Computational design of nano and meso structures for energy and environmental applications

Abstract

The aim of this project is to develop and apply computational materials science tools to determine and predict critical properties of materials at nano scale for applications in energy technologies (batteries and hydrogen storage and production). By better understanding the adsorption/desorption mechanisms and characterizing their physical properties it is possible to explore and evaluate new directions to the use of nanostructure materials in energy technology. We will apply a full range of first-principles characterization and optimization techniques needed to calculate the energetic, kinetics and thermodynamics of energy storage materials. Particular emphasis is on the determination of the structure and thermodynamics of Li based nanoalloys and Silica mesoporous systems. Following by the study of kinetics, the investigation of microscopic mechanisms of Li and Mg insertion/extraction in nanostructures and for H2 and CO2 within Silica based systems. Finally, the wettability phenomena between CO2 and mesoporous structures will also be investigated. Ab-initio thermodynamics based on the calculations of free energies will be used to predict the phase diagrams of nanoalloys and mesoporous systems. We will use coarse-grained molecular dynamics techniques to study the kinetics phenomena. The knowledge obtained in this project will represent a giant leap in the understanding of phase diagrams at nanoscale. It will also represent an important advance for energy science. We expect to provide a much-needed and insightful atomistic picture on the mechanisms; pathways and phase changes involved in the Li based batteries and H2 storage and production processes.