Large-scale screening of metal organic frameworks

• Grant number: 17/24753-9
• Support type: Scholarships abroad - Research Internship - Post-doctor
• Effective date (Start): March 15, 2018
• Effective date (End): March 14, 2019
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Douglas Soares Galvão
• Grantee: Daiane Damasceno Borges
• Supervisor abroad: Berend Smit
• Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Local de pesquisa : École Polytechnique Fédérale de Lausanne, Valais Wallis (EPFL), Switzerland
• Associated to the scholarship: 15/14703-9 - Theoretical study on the structural and mechanical properties of MOFs (metal-organic frameworks), BP.PD

Abstract

The metal-organic framework (MOF) is a nanoporous crystalline hybrid material made by metallic clusters and organic ligands. MOF series of materials represents an important source of promising candidates for various applications such as adsorption, separation and storage of gases, catalysis, proton conductors, among others. They present high porosity and internal surface area that allows to store a high amount of adsorbate per unit volume of adsorbent. The innumerable possibilities of combining inorganic elements or cations with organic ligands has led to the almost exponential emergence of new MOF materials in the last decade. This abundance of structures requires powerful computational tools, rather than experimental trial and error to be used for high-throughput screening. The BEPE project aims to use a novel computational methodology for large-scale screening of MOFs for storage and separation applications. Big-data analysis techniques combining with molecular simulations will be employed. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

DEEG, KATHRYN S.; BORGES, DAIANE DAMASCENO; ONGARI, DANIELE; RAMPAL, NAKUL; TALIRZ, LEOPOLD; YAKUTOVICH, V, ALIAKSANDR; HUCK, JOHANNA M.; SMIT, BEREND. In Silico Discovery of Covalent Organic Frameworks for Carbon Capture. ACS APPLIED MATERIALS & INTERFACES, v. 12, n. 19, p. 21559-21568, MAY 13 2020. Web of Science Citations: 0.