Postdoctoral Research Associate in Electrocatalysis
Computational electrocatalysis postdoc to advance CO₂ conversion via DFT and machine learning in a world-leading chemical engineering school.
Best for:Best for postdoctoral researchers with a PhD in chemical engineering, chemistry, materials science, or physics, strong DFT skills, and experience in Python, machine learning, and high-performance computing.
Overview
This postdoctoral position at the University of Sydney’s School of Chemical and Biomolecular Engineering focuses on computational electrocatalysis for CO₂ conversion. The successful candidate will perform first-principles density functional theory (DFT) studies, develop high-throughput simulation workflows, and collaborate with experimental researchers. The role is part of the externally funded GETCO₂ projects and involves publishing results, mentoring students, and contributing to group activities. The position is ideal for researchers with expertise in electrochemistry, DFT, and Python-based computational tools.
What you'll do
- Conduct first-principles DFT studies of electrocatalytic reactions, catalyst surfaces, and reaction mechanisms to assess activity and selectivity.
- Develop reproducible atomistic simulation workflows and high-throughput computational pipelines using Python and ASE.
- Analyze electrochemical free-energy landscapes and correlate elementary-step energetics with catalytic performance.
- Apply machine-learning interatomic potentials (e.g., MACE, NequIP) and microkinetic models to optimize catalytic processes.
- Collaborate closely with experimental researchers to integrate computational findings with lab-based experiments.
- Publish and present research outcomes in high-impact journals and conferences.
- Mentor students and contribute to group activities, fostering a collaborative research environment.
Requirements
Degree required: PhD in chemical engineering, chemistry, materials science, physics, or a closely related discipline, completed by the start date
Language: English (proficiency appropriate for academic research and collaboration)
Instruction: English
Publications: Strong research publication and collaboration record appropriate for a postdoctoral career stage
- Deep understanding of electrochemistry and electrocatalysis, including interfacial reaction mechanisms
- Proficiency in density functional theory (DFT) and experience with major electronic-structure packages (e.g., VASP, Quantum ESPRESSO, CP2K, GPAW)
- Strong Python programming skills, including experience with ASE, Linux/HPC environments, and data analysis
- Ability to develop and maintain reproducible computational workflows
- Proven research publication and collaboration record appropriate for a postdoctoral career stage
- PhD completion by the start date of the position
- No explicit nationality or residency restrictions mentioned
Funding & terms
How to apply
Deadline: 2026-10-26
Applicants must submit a cover letter, CV, and any additional supporting documentation via the University of Sydney’s Workday portal. Employees or contingent workers should log in to their Workday account and navigate to the Career icon to apply. For confidential discussions or accommodation requests, contact Rebecca Astar or Cherie Goodwin at recruitment.sea@sydney.edu.au.
- Cover letter
- CV
- Additional supporting documentation (if applicable)
Contact
Rebecca Astar or Cherie Goodwin· Recruitment Consultants
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