Postdoctoral Electrocatalysis Scientist (DFT & ML)

University of Sydney; Shire Of Mundaring; On-site; AUD 114,000 - 118,000; Full time

Job summary

The University of Sydney’s School of Chemical and Biomolecular Engineering invites applications for a Postdoctoral Research Associate in Electrocatalysis. The role focuses on computational studies of electrocatalytic mechanisms and high-throughput workflows to support GETCO2 projects.

You will collaborate with experimentalists and contribute to publications and mentoring. Applicants should hold a PhD and demonstrate strong DFT, Python/ASE skills, and a track record in interfacial

Qualifications

• PhD completed by start date in related discipline.
• Deep understanding of electrochemistry/electrocatalysis and interfacial mechanisms.
• Proficiency in DFT and at least one major electronic-structure package.
• Strong Python, ASE, Linux/HPC, data-analysis and reproducible-workflow skills.
• Strong research publication, communication and collaboration record.
• Experience with ML interatomic potentials (e.g., MACE, NequIP, GAP, DeePMD) is highly regarded.
• Experience with microkinetic modelling (CatMAP or similar).
• Experience with constant-potential simulations, explicit-solvent methods, AIMD or electrochemical-interface modelling.

Responsibilities

• Perform first-principles/DFT studies of electrocatalytic reactions, surfaces and interfaces.
• Develop reproducible atomistic workflows using Python, ASE and DFT software.
• Analyse electrochemical free-energy landscapes and connect to catalytic performance.
• Apply machine-learning interatomic potentials and microkinetic models where appropriate.
• Collaborate with experimental researchers, publish and present outcomes, and mentor students.

Skills

Python

ASE

DFT

Linux/HPC

Data-analysis

Reproducible-workflow

ML interatomic potentials

Microkinetic modelling

Constant-potential simulations

AIMD / electrochemical-interface

Education

PhD in chemical engineering, chemistry, materials science or physics

Tools

VASP

Quantum ESPRESSO

CP2K

GPAW

Job description

The University of Sydney’s School of Chemical and Biomolecular Engineering invites applications for a Postdoctoral Research Associate in Electrocatalysis. The role focuses on computational studies of electrocatalytic mechanisms and high-throughput workflows to support GETCO2 projects.

You will collaborate with experimentalists and contribute to publications and mentoring. Applicants should hold a PhD and demonstrate strong DFT, Python/ASE skills, and a track record in interfacial