High efficiency hydrogen purification through P2C3 membrane: A theoretical study

doi:10.1088/1674-1056/ab55cf

Abstract It is critical to design an effective two-dimensional membrane for hydrogen purification from the mixed gas, due to its wide range of scientific and industrial applications. In this work, we investigate the hydrogen separation performance of P₂C₃ membranes by density functional theory and molecular dynamics simulations. The results show that the energy barrier of the H₂ molecule through the P₂C₃ film is only 0.18 eV, while the energy barriers of the CO, N₂, CO₂, and CH₄ molecules are 0.77 eV, 0.87 eV, 0.52 eV, and 1.75 eV, respectively. In addition, the P₂C₃ film has high H₂ selectivity toward other gas molecules and high H₂ permeability at room temperature. Under 6% tensile strain, 82% hydrogen molecules pass through the film with a H₂ permeance of 2.22×10⁷ gas permeance unit (GPU), while other molecules cannot across the membrane at all. Therefore, the P₂C₃ membrane is an excellent material for hydrogen purification.

Keywords: two-dimensional membrane hydrogen separation first-principles

Received: 16 October 2019
Accepted manuscript online:

PACS:	87.16.D-	(Membranes, bilayers, and vesicles)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	81.05.Rm	(Porous materials; granular materials)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11574167 and 11874033) and the KC Wong Magna Foundation in Ningbo University, China.

Corresponding Authors: Xiang-Mei Duan
E-mail: duanxiangmei@nbu.edu.cn

Cite this article:

Zhao-Qin Chu(储兆琴), Xiao Gu(顾晓), Xiang-Mei Duan(段香梅) High efficiency hydrogen purification through P₂C₃ membrane: A theoretical study 2019 Chin. Phys. B 28 128703

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High efficiency hydrogen purification through P₂C₃ membrane: A theoretical study