Ab initio investigation of Ligand-Protected of copper and zinc nanoalloys

• Grant number: 19/26481-1
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: February 01, 2020
• End date: December 31, 2020
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Inorganic Chemistry
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Gianluca Ragassi
• 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

The study of copper and zinc nanosystems by the DFT method can provide important information about their properties. When well interpreted, the data obtained may help to understand how these systems interact with the ligand Cp* (Cp* = pentamethylcyclopentadiene). It is responsible for changes in the structure and properties of nanometric systems, and also has a significant effect on the ability of these compounds to perform heterogeneous catalysis. The ligand Cp *, for example, acts by donating 6 electrons to the metal in which it is coordinated, causing a change in the electronic density and, consequently, in the properties of the system. The effect of size and composition on the properties of zinc and copper nanoalloys is of great interest today in the nanoscience area, as there is a lack of work on this focus. In this context, this research project aims to study the effects of composition and size on binary zinc and copper clusters associated with Cp * ligands using Density Functional Theory, which uses electronic density to calculate the properties of a system. with n electrons. Thus, the project aims to fill the hole in the literature about the properties of zinc and copper nanoalloys as well as the potential of these systems to perform heterogeneous catalysis through the activation of the methane molecule.