NCSI: Ammonia Oxidation Facilitated by Single Atom Fe Coordinated to N4 Graphene Defects

Status	Completed
Mentor Name	Chloe Groome
Mentor's XSEDE Affiliation	Research Allocation
Mentor Has Been in XSEDE Community	1-2 years
Project Title	Ammonia Oxidation Facilitated by Single Atom Fe Coordinated to N4 Graphene Defects
Summary	We investigate various graphene defects as supports for single metal atoms. Previous investigations have been on Pt, as well as earth abundant metals like Fe, V, Ta, and Mo. We would like to investigate the magnetic and electronic properties of double vacancy defects in graphene with varying numbers of N atoms coordinated to Fe, an earth abundant transition metal, and its catalytic behavior for ammonia oxidation, a promising technology to generate H2 gas.
Job Description	The student would work largely independently with weekly check-ins with the mentor. The student would prepare, run, and analyze the electronic, magnetic, and catalytic behavior of these N-Fe-graphene defects with the Vienna ab-initio Simulation Package (VASP). Specifically, the student will have experience with energy minimization, plotting density of states, Bader charge analysis, charge density difference/magnetization, and nudged elastic band techniques. There's also potential to branch out into molecular dynamics/multi-scale modeling, depending on the student's interests.
Computational Resources	The project depends on running VASP simulations through XSEDE on the Stampede2 supercomputer.
Contribution to Community
Position Type	Intern
Training Plan	This student has been previously trained on all of the necessary techniques for this project.
Student Prerequisites/Conditions/Qualifications
Duration	Summer
Start Date	06/22/2020
End Date	08/28/2020