NCSI: Applying Hybrid Functional to Calculate H2O2 Synthesis Pathways on Physical Hole Defects in Graphene

Status	Completed
Mentor Name	Michael Groves
Mentor's XSEDE Affiliation	Research and Education Allocation
Mentor Has Been in XSEDE Community	4-5 years
Project Title	Applying Hybrid Functional to Calculate H2O2 Synthesis Pathways on Physical Hole Defects in Graphene
Summary	Perform density functional theory calculations to determine transition states for the synthesis of hydrogen peroxide over physical hole defects in graphene using LC-wPBE functinsl. According to our calculations the size of the physical hole defect changes the acidity of adjacent OH-groups and this project seeks to explore that change in acidity as a function of the size of the physical hole defect for the production of H2O2 from O2. The hybrid functional should provide more accurate barriers for already calculated pathways with PBE.
Job Description	The student will: -Take existing pathways and recalculate intermediates with hybrid functional -Use the Nudged Elastic Band method to determine transition states -Add their results to an existing manuscript that is being prepared for a peer-reviewed journal. The student will be a co-author on this article.
Computational Resources	A research supplement will be requested on Expanse and some of those resources will be used for this project.
Contribution to Community	The student intended for this project is an underrepresented minority woman. This project will expand the participation of HPC training to to groups traditionally underrepresented in HPC.
Position Type	Intern
Training Plan	The student will regularly meet with the mentor once a week to present results and plan for the upcoming week. During these meetings we will discuss how to perform the calculations necessary to complete the tasks for the upcoming week. These meetings will be supplemented by ad-hoc meetings whenever the student needs guidance. Training on how to use the density functional theory software will occur on our modest, local HPC cluster before transitioning to XSEDE resources for publication quality calculations.
Student Prerequisites/Conditions/Qualifications	-Perform GPAW calculations using HPC resources
Duration	Semester
Start Date	08/17/2021
End Date	01/03/2022