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Job ID: 186876

Post-doc First principles calculations applied to understand catalyst into C2+ products REF 22PDR170
University de São Paulo

Date Posted Jun. 7, 2022
Title Post-doc First principles calculations applied to understand catalyst into C2+ products REF 22PDR170
University University de São Paulo More About This Institution...
Sao Paulo, Sao Paulo, Brazil
Department Institute of Physics
Application Deadline Jul. 15, 2022
Position Start Date August 2022
  • Post-Doc
  • Material/Metallurgy
    Engineering Physics
    Computer Engineering
    Computer Science

Project title:
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.


Funding Notes:
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 AND APPLICATION AT REF 22PDR170 – Post Doctoral

Please reference in your cover letter when
applying for or inquiring about this job announcement.

Contact Information

  • RCGI
    Human Resources
    University De São Paulo
    Av Prof Mello Moraes, 2231
    Cidade Universitaria - Butanta
    Sao Paulo, Sao Paulo 05508-030


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