NCSI: Calculating Reaction Barriers for Keto-enol Tautomerization of Acetophenone on Pt(111)

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	Calculating Reaction Barriers for Keto-enol Tautomerization of Acetophenone on Pt(111)
Summary	Perform density functional theory (DFT) calculations to determine transition states for the keto-enol tautomerization reaction of acetophenone on Pt(111). In the literature, there are conflicting reports of the mechanism and DFT calculations should provide some insight. The results will be influential with understanding asymmetric hydrogenation reactions on non-chiral surfaces.
Job Description	The student will: -Relax intermediates along the pathways -Use the Nudged Elastic Band method to determine transition states -Begin writing a manuscript to be submitted to 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 a woman. This project will expand the participation of HPC training to to groups traditionally underrepresented in HPC.
Position Type	Apprentice
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.
Student Prerequisites/Conditions/Qualifications	-Has performed GPAW calculations on HPC resources
Duration	Semester
Start Date	08/17/2021
End Date	01/03/2022