Riffat Ayub’s research while affiliated with University of Wah and other places

Porphyrin based 2D materials with single atom thickness and uniform pore size have not been explored for the separation of proton isotopes. We computationally designed the porphyrin and its derivatives with the doping of oxygen, sulphur and selenium atoms and computed the kinetic energy barrier for H⁺, D⁺, and T⁺ permeation through porphyrin and core modified porphyrins by using M05-2X along with 6-31G (d,p). Zero-point energy is calculated at transition state for protium ion and its relevant isotopes permeation through porphyrin derivatives. Tunneling ratio of proton isotopes through these 2D structures is calculated by using zero-point energy (ZPE) difference of protium ion to its isotopes. Core modification of porphyrin provides better tunneling ratio for proton isotopes. Among these, mono selenium heteroporphyrin provides the most suitable results. Our study provides the molecular level insight of permeation pathway for proton isotopes through these 2D materials.