NCSI: Earth Abundant Metals for Single Atom Catalysis Supported on Graphene

Status	Completed
Mentor Name	Chloe Groome
Mentor's XSEDE Affiliation	Research Allocation
Mentor Has Been in XSEDE Community	Less than 1 year
Project Title	Earth Abundant Metals for Single Atom Catalysis Supported on Graphene
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 if the single atom stability we have found so far (especially for V and Ta) extends to a greater range of N-doped defect types.
Job Description	The student would work closely with the mentor to learn about density functional theory and its application to modeling 2D materials like graphene as well as problems within single atom catalysis. The student would help prepare simulation runs and learn how to interpret them. Ideally, the student would start with energy minimization and eventually learn how to plot density of states, Bader charge analysis, charge density difference/magnetization, and possibly 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. We also store data on the Ranch archive.
Contribution to Community
Position Type	Learner
Training Plan	The initial training plan is to help the student learn by doing. I would have the student build a new graphene defect and run convergence tests. This would teach them the fundamental variables in a DFT calculation. After this is complete, we would move on to energy minimization of an adatom adsorbed to the defect, learning how to plot and interpret density of states, charge density difference/magnetization, implementing Bader charge analysis, and calculating bond energies. From here, the plan becomes more flexible and tailored to the student's interests. The student could begin to learn Nudged Elastic Band methods for determining transition states and minimum energy pathways or explore molecular dynamics/multiscale modeling
Student Prerequisites/Conditions/Qualifications
Duration	Semester
Start Date	09/23/2019
End Date	12/13/2019