First principles calculations applied to understand catalyst and solvent effects on the conversion of CO2 into C2+ products
Research theme area:
This project aims to employ first principles calculations to model the interaction of intermediate products of the CO2RR, such as *COOH and *CO, with the catalyst considering the electrode potential.
The conversion of CO2 into valuable fuels and chemicals using electrochemical CO2 reduction reaction (CO2RR) has drawn great attention due to the possibility of tuning selectivity and faradaic efficiency by changing the catalyst on the cathode. In this project we will use first principles calculations to study previously screened catalysts with potential to improve the yielding of ethanol, formic and acetic acids. By understanding the stability of intermediates of desired pathways we will be able to have a picture of the mechanisms of formation of C2+ products. The role of the solvent and the cations present in the electrolyte will be considered.
The applicant will contribute in line with the main objectives of the project:
1. Optimization of structures considering the solvent model
2. Study of the adsorption of *COOH, *CO and other intermediates systematically on the adsorption sites
3. Perform calculations of the adsorbed products considering the cathode potential
4. Perform CI-NEB calculations to estimate the minimum energy paths of the reactions
Requirements to fill the position:
This project would be well-suited to a highly motivated candidate requiring first principles simulations (specially DFT), HPC experience and proficiency in English are required. The candidate with experience in heterogeneous catalysis, metallic and alloy materials, and knowledge in molecular adsorption at solids are desirable.
- The postdoc candidate should hold a PhD in Chemistry, Physics, Computation or Material Engineering (or correlates).
The candidate must have obtained a doctorate degree less than seven years ago, priority for candidates who have just completed the Doctorate, within the regular duration, with an excellent academic record in postgraduate studies.
This Postdoc Fellowship is funded by FAPESP. The fellowship will cover a standard maintenance stipend of R$ 8.479,20 (reais) per month.
Position: Post-Doctoral REF: 22PDR170
https://www.rcgi.poli.usp.br/opportunities-aplication/ AND APPLICATION AT REF 22PDR170 – Post Doctoral