Functionalized graphene via a one pot reaction enabling exact pore sizes, modifiable pore functionalization and precision doping - JACS

The dataset uploaded herein is associated with the paper published under the title "Functionalized graphene via a one pot reaction enabling exact pore sizes, modifiable pore functionalization and precision doping" with the American Chemical Society - Journal of the American Chemical Society. This dataset includes the .vasp files for all modeled structures, the INCAR for geometry optimizations, the KPOINTS for the generated band structure diagrams, the input script for the Zeo++ calculations, and the integrated Python notebook (.ipynb) that was used to read, analyze and plot the semiconducting data (.xlsx). This data has been made available to the scientific community in the interest of open-source and accessible data. The authors request that you please cite the associated paper and Zenodo dataset if used.

Abstract

Functionalizing graphene with exact pore size, specific functional groups, and precision doping poses many significant challenges. Current methods lack precision and produce random pore sizes, site of attachments and amounts of dopant leading to compromised structural integrity and affecting graphene’s applications. In this work, we report a strategy for the synthesis of functionalized graphitic materials with modifiable nanometer sized pores via a Pictet-Spengler polymerization reaction. This one-pot, four step synthesis uses concepts based on Covalent Organic Frameworks (COFs) synthesis to produce crystalline two-dimensional materials that were confirmed by pXRD, TEM measurements and DFT studies. These new materials are structurally analogous to doped graphene and graphene oxide (GO) but unlike GO maintain their semi-conductive properties when fully functionalized.