PhD Position Computational Electrochemistry of CO2 Conversion

Updated: 23 days ago
Deadline: ;

Using CO2 as a feedstock for the industrial production of chemicals is an appealing approach to prevent greenhouse gas emissions. Unlike traditional thermal catalysis, which consumes considerable amounts of energy, electrochemical processes do not require elevated temperatures and can be driven by clean electricity. Particularly desirable, but poorly investigated, is the direct conversion of carbon dioxide into lower alcohols and aldehydes.

We are seeking a PhD candidate who is interested to unravel this electrochemical conversion process using advanced quantum mechanical (DFT) based simulations methods, incorporating the thermal and solvent effects by molecular dynamics techniques. Elucidating the reaction mechanisms and quantifying the role of the electrode material and electrolyte will provide a quantitative theoretical basis that connects with experimental studies within the consortium. The combined experimental/theoretical insights should guide to novel design principles for the development of future efficient and clean electrochemical CO2 conversion processes.

What are you going to do

In the project you will:

  • Perform DFT-MD simulation of key steps in the conversion reaction of CO2 to methanol, in bulk solvent and at the surface/solvent interface. 
  • Predict free energy landscapes for these reactions.
  • Investigate the conversion steps under electrification of surface by implementing and performing path-based simulation for important conversion reactions

You are expected to:

  • perform research in the computational chemistry theme of the HIMS
  • be and active member of the computational chemistry theme
  • take part actively in the overarching CBBC CO2 conversion program
  • contribute to the teaching of BSc/MSc students.
  • publish and present your work within the project and on international scientific platforms.
  • contribute to the teaching activities of the department.

What do we require
  • A recent MSc degree in science, preferably chemistry, chemical engineering, physics, computational science or related field.
  • A strong background in chemistry, physics or computational science.
  • Affinity and/or experience with molecular simulations and/or DFT calculation.
  • Good programming skills are preferred.
  • Good communication skills in oral and written English.
  • Strong initiative and good time management skills.
  • Interest in collaborating with students (BSc/MSc), PhDs and postdoctoral researchers in related projects and research groups within and outside the Netherlands.

Our offer

 A temporary contract for 38 hours per week for the duration of four years (the initial contract will be for a period of 18 months and after satisfactory evaluation it will be extended for a total duration of four years). This should lead to a dissertation (PhD thesis). We will draft an educational plan that includes attendance of courses and (international) meetings. We also expect you to assist in teaching undergraduates and Master students. 

The salary, depending on relevant experience before the beginning of the employment contract, will be €2,434 to €3,111 (scale P) gross per month, based on a fulltime contract (38 hours a week). This is exclusive 8% holiday allowance and 8.3% end-of-year bonus. A favourable tax agreement, the ‘30% ruling’, may apply to non-Dutch applicants. The Collective Labour Agreement of Dutch Universities is applicable.

Are you curious about our extensive package of secondary employment benefits like our excellent opportunities for study and development? Take a look here .


Do you have questions about this vacancy? Or do you want to know more about our organisation? Please contact:

  • P.G. Bolhuis ,  full professor
  • T. + 31 (0)20 525 6447

About us

The Faculty of Science has a student body of around 7,000, as well as 1,600 members of staff working in education, research or support services. Researchers and students at the Faculty of Science are fascinated by every aspect of how the world works, be it elementary particles, the birth of the universe or the functioning of the brain.

The Van 't Hoff Institute for Molecular Sciences (HIMS) is one of eight institutes of the University of Amsterdam (UvA) Faculty of Science. HIMS performs internationally recognized chemistry and molecular research, curiosity driven as well as application driven. This is done in close cooperation with the chemical, flavor & food, medical and high-tech industries. Research is organized into four themes: Synthesis & Catalysis, Analytical Chemistry, Computational Chemistry and Molecular Photonics.

Job application

The UvA is an equal-opportunity employer. We prioritize diversity and are committed to creating an inclusive environment for everyone. We value a spirit of enquiry and perseverance, provide the space to keep asking questions, and promote a culture of curiosity and creativity.

Do you recognize yourself in the job profile? Then we look forward to receiving your application by 8 November 2021. You can apply online by using the link below. 

Applications in .pdf should include:

  • a motivation letter;
  • a CV, including a copy of your master thesis, and if applicable a list of publications;
  • the names of two references.

no agencies please


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