Screening of Low-cost Materials for Hydrogen Production via Electrolyzers

• Grant number: 23/15357-3
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: August 01, 2024
• End date: August 31, 2027
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Mauricio Mocelim
• 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
• Associated scholarship(s): 25/02716-0 - Transition State and Energy Barrier Analysis of Hydrogen Evolution on MXenes Catalysts, BE.EP.DR

Abstract

The search for renewable and green energy sources is urgent due to the climate change. Brazilhas a competitive advantage in green hydrogen production because its electricity is largelygenerated from renewable sources. Catalysts are key to realizing the water splitting reaction,and recently, transition metals dichalcogenides, MXenes, and layered double hydroxides havegained significant attention. These materials possess attractive properties, e.g., high surface areaand exposed active sites. Several factors, including chemical compositions and dimensionality,can be manipulated. However, challenges regarding stability and reaction mechanisms remain.We reviewed various materials for water splitting, focusing on MXenes and layered doublehydroxides. In materials science, Density Functional Theory (DFT) and Molecular Dynamics(MD) simulations provide a theoretical framework for calculating electronic structures, chargetransfer processes, mechanisms, dynamic behavior and defects. In this work, we intend toinvestigate layered double hydroxides and MXenes with varying composition for water splittingreactions, with a particular focus on their suitability for hydrogen production projects in Brazil.We aim to screen the most important active sites in the materials to study their activity andstability in both alkaline and acid solutions. The knowledge generated can guide the design ofcatalysts for energy applications.