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

Abstract

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. • We computationally designed the porphyrin and its derivatives with the doping of oxygen, sulphur and selenium atoms. • Tunneling ratio of proton isotopes through these 2D structures is calculated by using zero-point energy (ZPE) difference of protium ion to its isotopes. • Kinetic energy barrier for H+, D+, and T+ permeation through porphyrin and core modified porphyrins is computed.