Electrocatalysis Postdoc: DFT, ML & Workflows

The University of Sydney; Sydney; On-site; AUD 114,000 - 118,000; Full time

Job summary

The University of Sydney invites applications for a Postdoctoral Research Associate in Electrocatalysis in the School of Chemical and Biomolecular Engineering. You will undertake computational research on electrocatalysis, contribute to GETCO2 projects, and collaborate with experimentalists.

Your work includes DFT studies, high-throughput workflows, and potential ML interatomic potentials, with opportunities to publish and mentor students.

Qualifications

• PhD in chemical engineering, chemistry, materials science, physics or closely related field, completed by start date.
• Deep understanding of electrochemistry/electrocatalysis and interfacial reaction mechanisms.
• Proficiency in DFT and at least one major electronic-structure package.
• Strong Python, ASE, Linux/HPC, data-analysis and reproducible workflows.

Responsibilities

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

Skills

Python

ASE

Linux/HPC

DFT packages

Education

PhD in chemical engineering, chemistry, materials science, physics or related

Tools

VASP

Quantum ESPRESSO

CP2K

GPAW

Job description

The University of Sydney invites applications for a Postdoctoral Research Associate in Electrocatalysis in the School of Chemical and Biomolecular Engineering. You will undertake computational research on electrocatalysis, contribute to GETCO2 projects, and collaborate with experimentalists.

Your work includes DFT studies, high-throughput workflows, and potential ML interatomic potentials, with opportunities to publish and mentor students.