PhD position opening in Computational Catalysis Full-time

The Nanostructure Physics Group at the University of Ostrava, Czech Republic, announces an opening for a PhD position in the area of computational catalysis.

The selected candidate will focus on the computational design and theoretical understanding of cluster/supported materials and single-atom catalysts (SACs) for catalytic energy conversion reactions, including oxygen evolution (OER), oxygen reduction (ORR), hydrogen evolution (HER), and carbon dioxide reduction reaction (CO2RR) which are central to clean energy technologies and sustainable chemical production.

The research will involve density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations to investigate the electronic structure, stability, and catalytic activity of these materials. A key aspect will be comparing the results obtained for cluster/supported systems with those of extended surfaces to elucidate quantum size effects and interfacial phenomena. We will use advanced computational methods in our study to gain a deeper understanding of SAC behavior and catalytic performance.

Field: Physics of Nanostructures, Computational Materials Science
University: University of Ostrava
Location: Ostrava, Czech Republic
Advisor: Dr. Masoud Shahrokhikhorneh (https://scholar.google.com/citations?user=5yNqdK4AAAAJ&hl=en)

What We Offer

• A fully-funded PhD position
• Membership in the Nanostructure Physics Group (https://nano.osu.cz)
• Access to supercomputing facilities
• Opportunities to participate in teaching activities
• Involvement in the Life & Environment Research Center Ostrava project, specifically within Research Program 3 – Modeling and Simulations (https://lerco.osu.eu/29453/modeling-and-simulation/)

Requirements:

• A strong background in computational physics, materials science, quantum chemistry, or related fields.
• Basic knowledge of solid-state physics and surface chemistry, especially in relation to catalytic reactions.
• A Master’s degree in one of the aforementioned or related disciplines.
• Experience with atomistic simulations using periodic plane-wave codes (e.g., VASP, Quantum Espresso, Abinit) or periodic local-orbital codes (e.g., Crystal, Siesta, DFTB+).
• Experience with Density Functional Theory (DFT), particularly in applications related to photocatalysis, surface science, or heterogeneous catalysis is an advantage.
• Familiarity with high-performance computing (HPC) environments, including job submission, parallel computing, and performance optimization and scripting for high-throughput simulations (e.g., using Python, Bash) is an advantage.
• Proficient written and oral communication skills in English.
• The ability to work independently and collaboratively.

Admission Procedure:

The admission process begins with the submission of your application materials to [Please click the Apply button for the link or address] with the e-mail title: “PhD position in computational catalysis” by the 11th of May, 2025. Only shortlisted candidates will be contacted for the next steps.

Application Must Include:

• A detailed CV.
• A publication list.
• A cover letter detailing research interests, motivation, relevant expertise, and any other pertinent information.
• Names of two established researchers who can provide letters of recommendation.
• A completed form detailing experiences beyond basic academic requirements. [Download PDF or DOCX]

Optional Attachments:

• Diploma and diploma supplement (scans).
• Diploma thesis with supervisor’s and opponent’s assessments (PDF).
• Evaluation from the supervisor regarding the applicant’s cooperation (signed PDF with contact details).
• Letters of recommendation (signed PDFs).
• Proof of English proficiency (ideally an internationally recognized certificate).

Next Steps in Admission:

• Shortlisted applicants will receive a task to complete.
• Applicants submitting high-quality work will be invited for an online interview.
• Further steps in the admission process will be communicated individually.

Important Note:

The receipt of applications will be confirmed by email within one week of delivery.

We are looking forward to all applications!

Tagged as: Physics