SULI – NST – Chau, Timothy– 3.6.26

Argonne National Laboratory • Lemont, IL

2d

About The Position

Ammonia (NH3) is a promising carbon-free energy carrier due to its high hydrogen content and ease of liquefaction, enabling efficient storage and transportation. However, conventional ammonia production via the Haber-Bosch process is energy intensive, requires high temperature and pressure, and results in significant CO2 emissions. Electrochemical nitrogen reduction reaction (NRR) offers a sustainable alternative for ammonia synthesis under ambient conditions, but its performance in aqueous systems is fundamentally limited by high overpotentials and poor selectivity caused by competing interfacial reactions. This project will use first-principles simulations and machine learning-assisted modeling to investigate and engineer aqueous electrode-electrolyte interfaces for selective ammonia synthesis. Density functional theory (DFT), explicit-solvent ab initio molecular dynamics (AIMD), and enhanced sampling techniques will be employed to resolve intrinsic reaction mechanisms governing nitrogen activation, proton transfer, and competing hydrogen evolution at electrified interfaces. Particular emphasis will be placed on understanding how electrolyte composition, interfacial solvation structure, and local electric fields modulate reaction energetics and selectivity. Mechanistic insights derived from these simulations will be used to establish theory-driven interface design principles for improving NH3 yield, Faradaic efficiency, and energy efficiency in aqueous NRR under mild conditions.

Requirements

• The entirety of the appointment must be conducted within the United States.
• Applicants must be:
• Currently enrolled in undergraduate or graduate studies at an accredited institution.
• Graduated from an accredited institution within the past 3 months; or
• Actively enrolled in a graduate program at an accredited institution.
• Must be 18 years or older at the time the appointment begins.
• Must possess a cumulative GPA of 3.0 on a 4.0 scale.
• Must be a U.S. citizen or Legal Permanent Resident at the time of application.
• If accepting an offer, candidates may be required to complete pre-employment drug testing based on appointment length. All students remain subject to applicable drug testing policies.

What This Job Offers

• Job Type: Full-time
• Career Level: Intern
• Education Level: No Education Listed
• Number of Employees: 1,001-5,000 employees