Rational design of catalysts and electrolytes for the electrochemical conversion of CO2
keywords CATALISYS, CATALYSIS , GREEN CHEMISTRY, SURFACE CHEMISTRY, CO2 CONVERSION, ELECTROCATALYSIS, ELECTROCHEMISTRY, MATERIAL SCIENCE, MODELING AND SIMULATION, NUMERICAL MODELLING, PHYSICAL CHEMISTRY
Reference persons SIMELYS PRIS HERNANDEZ RIBULLEN
External reference persons Federico Dattila
Thesis type APPLIED RESEARCH, INNOVATIVE, MODELING
Description Carbon dioxide is among the main greenhouse gases and its high concentrations in the atmosphere contribute to climate changes. The electrochemical reduction of CO2 allows to convert carbon dioxide, water and renewable energy into those chemical compounds that today are derived from fossil sources. The manufacture of systems for the industrial development of this technology requires a solid modeling support. In this work of applied theoretical research, the thesis student will learn the fundamentals of Density Functional Theory succeeding in modeling the electrochemical conversion of CO2 at the atomic scale. Using the POLITO HPC data center and the national supercomputer CINECA, the student will simulate different catalysts and electrolytes used in the process to guide the experimental design of CO2 conversion systems. In particular, the aim of the thesis is the in-depth study of the adsorption energy between different reaction intermediaries and different metal catalysts towards the definition of the best system for the generation of a specific reaction product. Moreover, the co-catalyzing role of different aqueous electrolytes will be investigated to provide insights on the best candidate for experimental use.
Given the high amount of data generated during the study, the thesis student will acquire skills in data analysis using Python language and in data representation through Blender and the Office package.
Writing of the thesis in English is required.
Required skills An advanced knowledge of mass balances, chemical processes and transport phenomena is required.
A basic understanding of electrochemistry is required.
A basic understanding of solid-state physics is helpful
Deadline 05/04/2024 PROPONI LA TUA CANDIDATURA