Phd: Computational Rational Design of Electrocatalysts for Sustainable Nitrogen Conversion and Utilization

hace 1 día

VitoriaGasteiz, España CIC energiGUNE A tiempo completo

**JOB DESCRIPTION**:
The PhD researcher will contribute to the computational modelling and rational design of materials for sustainable nitrogen conversion and utilization, with a particular focus on NOx electroreduction, NH3 electrooxidation, and related processes.

**Main job functions**:

- Modelling catalyst resting states and reaction mechanisms under experimentally relevant conditions, providing atomistic insights into the factors governing key electrocatalytic processes.
- Developing high-throughput computational screening workflows to identify and evaluate novel materials with enhanced catalytic performance.
- Collaborating closely with experimental partners within CIC energiGUNE and beyond, ensuring effective integration of theoretical and experimental efforts.
- Presenting research findings in group meetings, project meetings, and at national and international scientific conferences

**Group**:Atomistic & Molecular Modelling for Catalysis Reseach Group

**WHAT WE OFFER**:

- We are offering a **3-year predoctoral contract** and advantageous professional development opportunities with the possibility of renewal based upon satisfactory job performance, continuing availability of funds, and ongoing operational needs.
- Full access to cutting-edge laboratory facilities and characterization platforms.
- The incorporation to a top research center in Europe that makes high qualityresearch and impactful contributions to the energy and sustainability fields.
- Professional and personal development: opportunity to attend seminars, international conferences, trainings, etc.
- Integrated, enthusiastic, international and multidisciplinary environment.

**LIFE-BALANCE BENEFITS**:

- ** Flexible working** **hours** promoting work-life balance and self-organization.
- **On-site** work model with the option to **telework**.
- A welcome program that offers help with finding accommodation and addresses other aspects to help you integrate into the local environment (such as free language courses, assistance with the administrative procedures, help with schools for children ).

**TO APPLY**:
**DESCRIPTION OF THE INSTITUTION**:

- Master’s degree (or equivalent) in Chemistry, Physics, Computational Chemistry, Nanoscience, Chemical Engineering, or a related field.
- Background in modelling (electro)catalytic processes using density functional theory (DFT), or a keen interest and readiness to develop expertise in this area
- Experience in programming (e.g. Python)
- Excellent oral and written communication skills in English, essential for working in an international and collaborative environment.
- A collaborative and supportive attitude, with the ability to work effectively within a interdisciplinary team and to actively engage with both internal colleagues and external project partners

We will highly value:

- Previous experience with quantum chemistry software packages, such as VASP, Quantum Espresso, or Gaussian
- Experience in high-performance computing (HPC) facilities and knowledge of microkinetic modelling techniques
- Knowledge in high-throughput computational methods, machine learning approaches, or workflow automation in computational catalysis

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