Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study

Porphyrin with atomic-level thickness and uniform pore size hasn't yet been studied for the separation of gas molecules, especially for proton isotopes. Herein, we Computationally designed O, S, and Se doped hetero-porphyrin to evaluate its kinetic energy barrier and molecular level insight of the permeation pathway for protium ion and relevant isotopes. Zero-point energy (ZPE) for protium ion isotopes was observed at the transition state while Arrhenius equation has been used to calculate the tunneling ratio of H+/D+ and H+/T+. Among all investigated hetero-porphyrins, O–O doped derivative provided the most valuable results with tunneling ratio of 23 and 30 respectively with no energy barrier.