Study of platinum nanoparticles for hydrogen evolution reactions: Bringing experiments closer to theory

• Grant number: 24/17010-3
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: November 01, 2024
• End date: October 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: James Moraes de Almeida
• Grantee: Carlos Eduardo Gonçalves Santos
• Host Institution: Centro Nacional de Pesquisa em Energia e Materiais (CNPEM). Ministério da Ciência, Tecnologia e Inovação (Brasil). Campinas , SP, Brazil
• Associated research grant: 23/09820-2 - Materials by design: from quantum materials to energy applications, AP.TEM

Abstract

The aim of this project is to study platinum (Pt) nanoparticles as catalysts for the hydrogen evolution reaction (HER) through computational simulations. HER is a fundamental process for hydrogen production, being a renewable and clean energy source. However, platinum is an expensive and scarce material, limiting its large-scale adoption.In this project, Density Functional Theory (DFT) simulations will be used to study the catalytic properties of platinum nanoparticles. The simulations will be performed for nanoparticles of different sizes, in order to understand how these variables affect the catalytic efficiency.In addition, X-ray absorption near-edge spectroscopy (XANES) simulations will be performed to study the electronic structure and local binding environments of the platinum atoms in the nanoparticles. These simulations will be compared with experiments performed in an electrocatalytic cell coupled to a Sirius beamline.The results obtained will be analyzed by observing the agreement with the spectra obtained experimentally in the catalysis process with in situ X-ray absorption.Thus, we plan to identify the active sites in the electrocatalysis during its process and for different potentials.The final objective of the project is to contribute to the development of more efficient platinum-based catalysts, since with the identification of the most active sites, future syntheses can be guided in order to build nanostructures with a greater quantity of such sites.