Computational study of CO 2 catalytic electroreduction with copper and nickel molecular catalysts

• Grant number: 24/15049-0
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: December 01, 2024
• End date: April 30, 2028
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Ataualpa Albert Carmo Braga
• Grantee: João Victor Ferreira da Costa
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

The increase in CO2 emissions in the Earth's atmosphere has reached alarming levels in recent years. As this is a widely debated topic in the scientific community, many studies have been conducted to mitigate the greenhouse effect. One of the alternatives presented to help address this problem is the conversion of CO2 into high-value-added products with broad applications in the chemical industry. In this context, the electrocatalytic reduction of CO2 (CO2RR) emergesas a solution to the environmental problem at hand. Experimentally, the design of efficient catalysts for such a transformation is essential, especially if it is possible to obtain products like ethylene or propylene (C2+), for example. Alongside this, theoretical studies of these transformations can aid in the optimization ofthese catalytic systems. Theoretically, few advances have been made in elucidating mechanisms for CO2RR processes, making this a hotspot topic in the field of computational chemistry. In this project, we propose a detailed study of the reaction mechanism for the formation of C2 (ethylene) and C3 (propylene) products using molecular copper (Cu) and nickel (Ni) catalysts in CO2RR. Initially, the project aims to validate existing models and rationalize the results obtained with experimental data. It is expected that, after establishing robust theoretical models, we will be able to suggest modifications to the studied catalysts,leading to more efficient and selective routes than those explored so far. By the end of the studies, the objective is to establish new protocols that can produce unprecedented products using these catalysts. By having a better understanding of this cycle, we will also seek to propose possible structural optimizations for the studied catalytic systems. The approach used here will be based on DensityFunctional Theory (DFT).