Designing electrocatalysts: effect of water on fundamental and catalytic properties of Mo-based materials modified with transition metals

• Grant number: 22/13658-3
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• Effective date (Start): March 05, 2023
• Effective date (End): March 04, 2024
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Edson Antonio Ticianelli
• Grantee: Andrii Koverga
• Supervisor: Axel Gross
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Research place: Ulm University, Germany
• Associated to the scholarship: 20/11947-2 - Designing electrocatalysts: from first principles to efficient green energy applications, BP.PD

Abstract

Many industrially significant reactions nowadays require a catalyst to be economically viable. Therefore, the design of active, stable and affordable materials is among the most important areas in the chemical science. A possible approach for fine tuning of the catalysts' properties is its modification with foreign elements by decorating with them the surface of an active material or by inserting them into the catalyst's crystalline lattice. This project aims to provide a systematic basis for design new cost-effective electrocatalysts for the hydrogen evolution reaction (HER) - one of the key processes in green energy conversion and storage. The effect of modifying Mo-based materials with other transition metal on HER activity of the resulting systems together with the effect of water presence on the surface will be explored, using Density Functional Theory and ab initio molecular dynamics. Stability of the materials will be assessed and the surface-electrolyte interface will be investigated. Main topics of study to be addressed here are: (1) to identify the changes in electronic properties of parent material, i.e. Mo2C and MoSe2, and modifying metal upon their interaction; (2) to investigate the structure of the surface-electrolyte interface and near-surface water network rigidity as the function of modifying transition metal; (3) to estimate from a theoretical approach the effect of modifying metal on HER activity of Mo-based materials and compare the effects of doping and surface decoration; (4) to estimate the effect of water presence on HER activity and stability of TM-modified Mo-based materials and identify possible suitable candidate catalysts for HER for further experimental evaluation. (AU)