Catalyst Screening for Electrochemical Water Splitting based on Computational Material Design Techniques

• Grant number: 23/12824-0
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: June 01, 2024
• End date: May 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Pedro Ivo Rodrigues Moraes
• 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 dependence on oil and its derivatives as a source of energy and its high market instability due to international price variation and political influence encourages society to seek new energy sources that are primarily sustainable. Electrochemical water splitting coupled with renewable energy sources is a promising technology for producing green hydrogen. The overall electrochemical process of water splitting involves two half-reactions, namely the hydrogen evolution reaction (HER) on the cathode and the oxygen evolution reaction (OER) on the anode. For both of these reactions to occur efficiently, active electrocatalysts are needed to accelerate the slow processes and reduce the overpotentials. Electrochemical water splitting these days is dependent on noble metals, Pt , and noble metal oxides, IrO2 or RuO2, as catalysts. Because of the scarcity and high cost of these noble metals, worldwide implementation is a challenge. Thus, the search for non-noble or reduction of the amount of noble metals used on catalysts has been massively studied. In this context, the present project intends, using a computational approach through density functional theory (DFT), to investigate catalysts at the atomic level for application in electrochemical water splitting with the intention of reducing or avoiding the use of noble metals. In addition, we intend to build a machine learning tool to accelerate the adsorption of molecules involved in electrochemical water splitting reactions. Developing the project, we intend to contribute to the scientific community by publishing the results in quality journals, taking another step towards the solution of questions that are still open.

Scientific publications

(4)

(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)

MORAES, PEDRO IVO R.; PERACA, CARINA S. T.; DA SILVA, JUAREZ L. F.. Single-atom catalysts on ceria substrates: Exploring cluster and surface effects on methane activation. MOLECULAR CATALYSIS, v. 564, p. 10-pg., 2024-06-24. (21/03357-3, 23/12824-0)

MOCELIM, MAURICIO; FONSECA, HENRIQUE A. B.; MORAES, PEDRO IVO R.; DA SILVA, JUAREZ L. F.. Unveiling Termination Preferences and Screening of Structural Space in Multi-Metal MXenes. ACS OMEGA, v. 10, n. 29, p. 16-pg., 2025-07-15. (18/21401-7, 21/05728-9, 23/12824-0, 17/11631-2, 23/15357-3)

RIBEIRO, ISRAEL C.; PICOLI, FELIPE D.; MORAES, PEDRO IVO R.; FONSECA, ANDRE F. V.; OLIVEIRA, LUIZ N.; NOGUEIRA, ANA FLAVIA; DA SILVA, JUAREZ L. F.. Impact of Thin Film Thickness on the Structural, Energetic and Optoelectronic Properties of Two-Dimensional FPEA₂(MA_n-1)Pb_nI_3n+1 Perovskites. ACS APPLIED ENERGY MATERIALS, v. 8, n. 6, p. 14-pg., 2025-03-12. (22/09312-4, 18/21401-7, 17/11631-2, 23/10395-4, 23/12824-0, 24/05637-1, 17/11986-5)

RIBEIRO, ISRAEL C.; MORAES, PEDRO IVO R.; BITTENCOURT, ALBERT F. B.; DA SILVA, JUAREZ L. F.. Unveiling the impact of organic cation passivation on structural and optoelectronic properties of two-dimensional perovskites thin films. Applied Surface Science, v. 678, p. 16-pg., 2024-09-04. (22/12778-5, 23/12824-0, 18/21401-7, 17/11631-2, 17/11937-4)