Density functional calculations of efficient H2 separation from impurity gases (H2, N2, H2O, CO, Cl2, and CH4) via bilayer g-C3N4 membrane

doi:10.1088/1674-1056/28/4/048102

Abstract

Membrane technology has been used for H₂ purification. In this paper, the systematic density functional simulations are conducted to study the separation of H₂ from the impurity gases (H₂, N₂, H₂O, CO, Cl₂, and CH₄) by the bilayer porous graphitic carbon nitride(g-C₃N₄) membrane. Theoretically, the bilayer g-C₃N₄ membrane with a diameter of about 3.25 Å should be a perfect candidate for H₂ purification from these mixed gases, which is verified by the high selectivity (S) for H₂ over other kinds of gases (3.43×10²⁸ for H₂/N₂; 1.40×10²⁸ for H₂/H₂O; 1.60×10²⁶ for H₂/CO; 4.30×10¹⁴ for H₂/Cl₂; 2.50×10⁵⁵ for H₂/CH₄), and the permeance (P) of H₂ (13 mol/m²·s·Pa) across the bilayer g-C₃N₄ membrane at 300 K, which should be of great potential in energy and environmental research. Our studies highlight a new approach towards the final goal of high P and high S molecular-sieving membranes used in simple structural engineering.

Keywords: g-C₃N₄ gas separation density functional molecular dynamics simulation

Received: 17 November 2018
Revised: 11 February 2019
Accepted manuscript online:

PACS:	81.05.Rm	(Porous materials; granular materials)
	81.05.U-	(Carbon/carbon-based materials)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund:

Project supported by the Fundamental Research Funds for the Central Universities, China (Grant No. 2018B19414), the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20161501), the Six Talent Peaks Project in Jiangsu Province, China (Grant No. 2015-XCL-010), the National Natural Science Foundation of China (Grant Nos. 51776094 and 51406075), the Program of Henan Provincial Department of Education, China (Grant No. 16A330004), the Special Fund of Nanyang Normal University, China (Grant No. ZX2016003), the Science and Technology Program of Henan Department of Science and Technology, China (Grant No. 182102310609), and the Scientific Research and Service Platform Fund of Henan Province, China (Grant No. 2016151).

Corresponding Authors: Chunmei Tang, Ling Fu
E-mail: tcmnj@163.com;ful263@nenu.edu.cn

Cite this article:

Yuan Guo(郭源), Chunmei Tang(唐春梅), Xinbo Wang(王鑫波), Cheng Wang(王成), Ling Fu(付玲) Density functional calculations of efficient H₂ separation from impurity gases (H₂, N₂, H₂O, CO, Cl₂, and CH₄) via bilayer g-C₃N₄ membrane 2019 Chin. Phys. B 28 048102

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Density functional calculations of efficient H2 separation from impurity gases (H2, N2, H2O, CO, Cl2, and CH4) via bilayer g-C3N4 membrane

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Density functional calculations of efficient H₂ separation from impurity gases (H₂, N₂, H₂O, CO, Cl₂, and CH₄) via bilayer g-C₃N₄ membrane