Transition State and Energy Barrier Analysis of Hydrogen Evolution on MXenes Catalysts

• Grant number: 25/02716-0
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• Start date: October 01, 2025
• End date: September 30, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Mauricio Mocelim
• Supervisor: Catherine Stampfl
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Institution abroad: University of Sydney, Australia
• Associated to the scholarship: 23/15357-3 - Screening of Low-cost Materials for Hydrogen Production via Electrolyzers, BP.DR

Abstract

The search for renewable and sustainable energy sources is an urgent global prioritydue to the pressing challenges of climate change. Brazil holds a unique competitiveadvantage in green H2 production, as the country's electricity is predominantly generatedfrom renewable sources. A key component in advancing hydrogen production is thedevelopment of efficient catalysts for the water-splitting reaction. MXenes, a class oftwo-dimensional materials, have emerged as promising candidates due to their highsurface area, exposed active sites, and tunable properties such as chemical composition anddimensionality. However, critical challenges remain, particularly regarding their stabilityand the underlying reaction mechanisms. In this study, we aim to investigate MXeneswith diverse chemical compositions for hydrogen evolution reactions. By employingdensity functional theory and climbing image nudged elastic band simulations, we willexplore electronic structures, charge transfer processes, transition states, and activationbarriers to uncover fundamental insights into their catalytic performance. This researchwill greatly benefit from the expertise of Professor Dr. Catherine Stampfl, whose extensiveexperience in materials science and density functional theory calculations will provideinvaluable guidance. The knowledge generated through this work is expected to contributeto the design and optimization of MXene-based catalysts, paving the way for theirimplementation in energy applications and advancing Brazil's leadership in green H2technology.