Multi-scale Modeling of Hydrogen Storage in Metal-Organic Frameworks (MOFs)

• Grant number: 24/21870-8
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: March 01, 2025
• End date: February 28, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Douglas Soares Galvão
• Grantee: Kleuton Antunes Lopes Lima
• Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated research grant: 13/08293-7 - CCES - Center for Computational Engineering and Sciences, AP.CEPID

Abstract

Nanomaterials represent a new and unique opportunity in materials science today. One example of where nanomaterials could be very important in basic science and technological applications is in the field of hydrogen storage.Among several promising nanostructures for hydrogen storage purposes, metal-organic frameworks (MOFs) stand out [1]. Metal-organic frameworks (MOFs) are structures consisting of metal ions or clusters distributed in general rigid organic molecular networks. They can form one, bi- or tri-dimensional structures. One important characteristic of these structures is they are, in general, very porous, making them ideal candidates for storing atoms and/or molecules. Due to the high reactivity associated with the organic groups, an almost infinite number of these structures can be synthesized. This makes the computational screening extremely valuable. The recent advances in modeling these systems [2] show that computer modeling can be very effective in designing and selecting candidate structures for hydrogen storage. In recent years, a significant number of new MOF structures have been proposed and/or synthesized [1], creating a renewed interest in these structures.1. J. W. Colson, Science 332, 228 (2011).2. J. R. Holst, A. Trewin and A. I. Cooper, Nature Chem. 2, 915 (2010).