Computational Investigation Using Quantum Chemistry of NiGa Metal Complexes

• Grant number: 24/09378-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: December 01, 2024
• End date: November 30, 2025
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Linda Rodrigues Alves
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Company: Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC)
• Associated research grant: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications, AP.PCPE

Abstract

Metal complexes exhibit a wide range of molecular configurations involving differentmetal sites and ligands. Therefore, they are compounds with broad application in theindustrial sector, medicine, etc. For example, several classes of metal complexes haveextensive applications in catalysis, i.e., they are used to accelerate and enable variouschemical reactions, e.g., conversion of CO2 into new products. In this context, severalclasses of compounds have great potential to contribute to the energy transition, whichis a challenge for everyone currently. Therefore, the multifaceted importance of metalcomplexes has captured the attention of both experimental and theoretical fields, whichdedicate significant efforts to unraveling the properties of these compounds throughsimulations and experiments. In this context, the present research project proposes acomputational investigation of complexes with NiGa composition in the active centerregion. These complexes play an important role in homogeneous catalysis, particularlyin the conversion of CO2 into new products. Additionally, their structure and behaviorprovide valuable information about metal bonding and electron transfer processes, whichare fundamental to enhancing catalytic activities. All computational calculations willbe performed using density functional theory, implemented in the Fritz Haber Instituteab initio molecular simulations (FHI-aims). Molecular structure generation will utilizealgorithms computationally implemented in the QTNano group, which will be essential forthe development of this project. Lastly, it is important to highlight that this undergraduateresearch project will benefit from collaboration between the QTNano group and theexperimental group led by Prof. Dr. Roland A. Fischer and Dr. Christian Gemel from theTechnical University of Munich.