首页|Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study
Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study
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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,0-0 doped derivative provided the most valuable results with tunneling ratio of 23 and 30 respectively with no energy barrier.
Amna Ayub、Khurshid Ayub、Sehrish Gul
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Department of Chemistry,University of Agriculture,Faisalabad,38000,Pakistan
Department of Chemistry,COMSATS University,Abbottabad Campus,Abbottabad,22060,Pakistan
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