pH-Universal Catalysts Based on 2D Nanostructures and van der Waals Heterostructures for Hydrogen Evolution Reactions

• Grant number: 24/11376-6
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: November 01, 2024
• End date: August 31, 2028
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Pedro Alves da Silva Autreto
• Grantee: Caique Campos de Oliveira
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Santo André , SP, Brazil

Abstract

Green Hydrogen production by water electrolysis, in the hydrogen evolution reactions (HER), represents a significant advancement in decarbonizing the energy sector. It is well-established that HER in alkaline environments is two to three orders of magnitude less efficient than in acidic conditions. Although this discrepancy is typically attributed to the additional water dissociation step, the underlying mechanisms and activity descriptors for alkaline HER remain elusive. Currently, the development of catalysts for HER under alkaline conditions relies predominantly on trial and error approach. Most theoretical studies concentrate on acidic HER, where activity descriptors based on the thermodynamic computational hydrogen electrode (CHE) model are well-defined. Nonetheless, advanced methods that explicitly incorporate pH in calculations, such as the double reference method, can elucidate how these variables influence the stabilization of reaction intermediates, providing crucial insights into electrochemical processes across a broad pH spectrum. This project aims to apply this methodology to investigate carbon-based structures, TMDs, and van der Waals Heterostructures (hvdW) as catalysts for HER. The objective is to explore hvdW nanostructures composed of carbon-based materials and TMDs, applying the double reference method to investigate pH effects explicitly. This approach can contribute to elucidating mechanisms of reaction as well as the discovery of generalizable activity descriptors for alkaline HER.

Scientific publications

(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)

GOSWAMI, SASWATA; DE OLIVEIRA, CAIQUE CAMPOS; IPAVES, BRUNO; MAHAPATRA, PREETI LATA; PAL, VARINDER; SARKAR, SUMAN; AUTRETO, PEDRO A. S.; RAY, SAMIT K.; TIWARY, CHANDRA SEKHAR. Exceptionally High Nonlinear Optical Response in Two-dimensional Type II Dirac Semimetal Nickel Di-Telluride (NiTe₂). LASER & PHOTONICS REVIEWS, v. N/A, p. 16-pg., 2025-03-10. (24/11376-6)

RAJEEV, KARTHIK; IPAVES, BRUNO; DE OLIVEIRA, CAIQUE CAMPOS; RAMAN, SREERAM PUNATHIL; KAR, SWASTIK; GALVAO, DOUGLAS; AUTRETO, PEDRO ALVES DA SILVA; TIWARY, CHANDRA SEKHAR. Enhanced Non-Invasive Radio Frequency Heating Using 2D Pyrite (Pyritene). SMALL METHODS, v. N/A, p. 13-pg., 2025-02-05. (13/08293-7, 24/11016-0, 24/11376-6)