Two-dimensional transition metal carbo-chalcogenides (TMCCs) for ammonia synthesis and detection

• Grant number: 25/15840-1
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• Start date: April 18, 2026
• End date: December 20, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Julio Ricardo Sambrano
• Grantee: Nicolas Ferreira Martins
• Supervisor: Jose Richard Baptista Gomes
• Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
• Institution abroad: Universidade de Aveiro (UA), Portugal
• Associated to the scholarship: 24/05087-1 - Surface functionalization on the carbide and nitride Mxenes for hydrogen storage, BP.DR

Abstract

Ammonia (NH3) remains a crucial chemical in modern industry, with its applications playing a vital role in meeting growing demand driven by the expansion of human infrastructure. However, conventional ammonia production methods are typically associated with high costs and significant environmental impacts. In parallel with the increasing industrial and agricultural use of NH3, the long-term health risks associated with NH3 exposure highlight the urgent need for sensitive and reliable detection systems. Consequently, nanostructured materials capable of both synthesizing and detecting ammonia offer promising, efficient, and environmentally friendly solutions. In this context, the emerging class of two-dimensional (2D) transition metal carbo-chalcogenides (TMCCs) has attracted attention for their multifunctional applications by combining structural and electronic features of transition metal dichalcogenides (TMDs) and MXene-based materials. Accordingly, this project will consider density functional theory (DFT) simulations to investigate recently synthesized 2D TMCCs, specifically TM2T2C monolayers (where TM represents Nb or Ta, and T represents S or Se), for their potential in ammonia production and detection. Computational studies will focus on the structural, electronic, and vibrational properties of these materials, as well as an exploration of electrocatalytic nitrogen reduction reaction (NRR) pathways and the behavior of NH3 adsorption. This theoretical research, conducted in collaboration with the group led by doctor José R. B. Gomes group at the University of Aveiro, aims to contribute to the development of next-generation materials for sustainable ammonia technologies and real-time sensing applications.