Computational design of bioinspired transition metal-based catalysts for H2 generation

• Grant number: 23/10722-5
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: November 01, 2023
• End date: October 31, 2027
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Antonio Gustavo Sampaio de Oliveira Filho
• Grantee: Renan Ribeiro Bertoloni
• Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
• Associated research grant: 21/00675-4 - Tying up materials for electrochemical energy storage and catalysis, AP.TEM

Abstract

The generation of clean energy is an increasingly necessary demand for society. Aiming to use solar energy as a primary source, constructing systems that can store and transport this energy in the form of H2 has been an emerging area in academic research. In this context, this project aims at the proposal and computational study of new catalysts for the generation of H2 based on the transition metals Co, Ni, and Fe. These metals were chosen based on the most promising results in the literature, keeping in mind that metals from the first transition series have the advantage of being more abundant, reducing the cost of the industrial processes involved. Computational chemistry allows a large number of structures to be studied, aiming to select the most promising ones so that more refined calculations can be performed. The candidates that present the most significant potential among all structures can be selected and, in the future, synthesized and analyzed experimentally. For electronic structure calculations, methods based on both DFT and WFT will be used, as well as a more recent approach of the WFT-in-DFT type, which manages to reconcile the advantages of both approaches.