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Computational nanoscience for energy materials: hydrigen storage and production and ethanol catalysis through metallic nanocalloys


The objective of this proposal is to integrate different computational methodologies (density functional theory and classical molecular dynamics) to explore at atomistic level the energetic, electronic properties, thermodynamic, kinetics and dynamics of select novel materials at nanoscale for energy technology. Major emphasis will be given to the characterization of candidate materials for hydrogen storage (metal and chemical hydrates and nanoporous systems, catalysis of ethanol through metallic nanoalloys, battery applications and the study of thermodynamics and stability of nanoalloys). Simulating novel materials for energy technologies requires a multiscale approach capable of describing with high accuracy phenomena taking place at different length and time scales. This proposal tries to cover this gap thanks to the complementary internationally recognized expertise of the partners at Kings College London and Unicamp and UFABC in Sao Paulo state. The UL partner will bring to the collaboration an expertise on the development of methodologies on electronic structure calculations (DFT) and the understanding of catalytic processes of materials, in particular a nano-size regime as well as the thermodynamical and kinetics properties of bimetallic clusters through classical molecular dynamics, while the group at Unicamp and UFABC is skilled on the development of an-initio thermodynamics, interatomic potential development and molecular modeling on energy technology, particularly in develop methods to obtain thermodynamic and kinetic properties. Thus, together, they form a unique team with complementary expertise necessary to develop such an integrated computational methodology and apply it for relevant problems in energy technology. Additionally, strong effort will be devoted to the training of PhD students and Post-Docs in both countries for the development, use and diffusion of the research within this project. (AU)