Postdoctoral Researcher in Atomistic Modelling of Sustainable Hydrogen Storage Materials

Postdoctoral Researcher in Atomistic Modelling of Sustainable Hydrogen Storage Materials

CIC energiGUNE

Vitoria-Gasteiz, Spain

JOB DESCRIPTION:

CIC energiGUNE is looking for a Postdoctoral Researcher to join the Atomistic & Molecular Modelling for Catalysis Group. The group offers a dynamic, multidisciplinary environment focused on modelling catalytic reactions and developing workflows and AI models for accelerated catalyst design.

The candidate will contribute to the computational modelling and design of materials for green hydrogen production and the valorization of organic substrates as part of a EU project under the HORIZON-CL5-2024-D2-01-04 call. This consortium includes renowned academic and industrial partners.

Responsibilities include close collaboration with experimental partners, presenting research in group meetings, and participating in project meetings and scientific conferences.

The successful candidate will contribute to the following research tasks:

• Modelling the restings states of photo- and electrocatalysts under relevant experimental conditions;
• Conducting mechanistic studies for sustainable production of liquid organic hydrogen carriers (LOHCs) from biomass conversion;
• Screening and fine-tuning photo- and electrocatalysts to enhance performance.

Group: Atomistic & Molecular Modelling for Catalysis Group

Requirements:

• PhD in Chemistry, Physics, Computational Chemistry, Nanoscience, Chemical Engineering, or a related field;
• Strong background in modelling (electro)catalytic processes using periodic density functional theory (DFT) is essential;
• Proficiency in programming skills;
• Experience with hydrogen storage materials is highly desirable;
• Skills to work effectively as part of a team, and actively support other group members while collaborating with project partners;
• Excellent oral and written communication skills in English;
• The following skills will be highly valued:
  • Proficiency in plane wave DFT codes like VASP and Quantum Espresso;
  • Programming experience in Python;
  • Experience with quantum chemistry software for molecular modelling (e.g. Gaussian, ORCA, Turbomole).

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