Separation of H2/CH4 gas mixture through graphenylene membrane with functionalized nanopore: A computational study. (30th July 2022)

• Record Type: Journal Article
• Authors: Mahboubian, Leila; Pakdel, Siamak; Azamat, Jafar; Erfan-Niya, Hamid
• Is Part Of: International journal of hydrogen energy. Volume 47:Number 65(2022)
• Page Start: 28025
• Page End: 28033
• Publication Date: 2022-07-30
• Subjects: Graphenylene -- Hydrogen purification -- Molecular dynamics -- Gas separation -- Methane; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2022.06.128
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: Using molecular dynamics (MD) simulations, we investigated the performance of graphenylene membrane with functionalized nanopore in the H2 /CH4 separation. In the present work, we studied the impact of functionalized nanopore, system temperature (298, 323, and 348 K), applied difference pressure (up to 2 MPa), and feed composition on the H2 /CH4 separation performance. The passage of gas molecules across the nanopore was monitored within the simulations, and the permeance was determined under applied conditions. The results revealed that the size of gas molecules and its interaction with the membrane nanopore are two important factors in the separation performance of H2 /CH4 gas mixture. It is also found that H2 molecules can easily pass through the studied membranes, whereas no CH4 molecule was seen in the permeate side, which confirms the ultrahigh selectivity of H2 over CH4 . Furthermore, the maximum H2 permeance of 1.95 × 10 5 GPU through the pore 1 was obtained at 1.5 MPa, which was higher than that of 1.93 × 10 5 GPU through pore 2. The results also demonstrated that the system temperature doesn't have any effect on the membrane performance. To this end, the permeance of H2 molecules through the studied membranes obviously increased with raising the ration of H2 molecules in the feed composition. Due to high selectivity and permeance, the graphenylene membrane with functionalized nanopore is expected to have promising applications in hydrogen separation from H2 /CH4 mixed gas. Highlights: Separation of H2 /CH4 mixture through functionalized graphenylene membrane. Investigating the effect of temperature rise on the separation of H2 /CH4 mixture. Investigation of applied pressure on the separation of H2 /CH4 mixture.