NCSI: Role of Spin in Pyridinic N Catalyzed O2 Dissociation on 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	Role of Spin in Pyridinic N Catalyzed O2 Dissociation on Graphene Defects
Summary	We investigate various graphene defects as supports for single metal atoms and the role that spin plays in catalysis. Previous investigations have been on Pt, as well as earth abundant metals like Fe, V, Ta, and Mo. We would like to vary the number of pyridinic N dopants to identify the role of spin in catalytic reactions facilitated by these earth abundant transition metal adatoms stabilized by graphene defects.
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 has learned how to prepare interpret energy minimization runs. The student will continue to learn how to model magnetic and electronic properties as well as calculate chemical pathways with nudged elastic band techniques.
Computational Resources	The project depends on running VASP simulations through XSEDE on the Stampede2 supercomputer.
Contribution to Community
Position Type	Apprentice
Training Plan	The training plan is to continue where the student left off as a Learner. The student has already learned convergence testing and energy minimization. The student will continue learning how to plot and interpret density of states, charge density difference/magnetization, and implementing Bader charge analysis. The student will also learn Nudged Elastic Band methods for determining transition states and minimum energy pathways. Additionally, they will learn how to set magnetic behavior of the system, in order to compare high spin and low spin catalytic reactions.
Student Prerequisites/Conditions/Qualifications
Duration	Quarter
Start Date	01/06/2020
End Date	03/13/2020