High efficiency hydrogen purification through P2C3 membrane: A theoretical study

doi:10.1088/1674-1056/ab55cf

中国物理B ›› 2019, Vol. 28 ›› Issue (12): 128703-128703.doi: 10.1088/1674-1056/ab55cf

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

High efficiency hydrogen purification through P₂C₃ membrane: A theoretical study

Zhao-Qin Chu(储兆琴), Xiao Gu(顾晓), Xiang-Mei Duan(段香梅)

1 Department of Physics, Ningbo University, Ningbo 315211, China;
2 Laboratory of Clean Energy Storage and Conversion, Ningbo University, Ningbo 315211, Chinaa

收稿日期:2019-10-16 出版日期:2019-12-05 发布日期:2019-12-05
通讯作者: Xiang-Mei Duan E-mail:duanxiangmei@nbu.edu.cn
基金资助:
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.

High efficiency hydrogen purification through P₂C₃ membrane: A theoretical study

Zhao-Qin Chu(储兆琴)^1,2, Xiao Gu(顾晓)^1,2, Xiang-Mei Duan(段香梅)^1,2

1 Department of Physics, Ningbo University, Ningbo 315211, China;
2 Laboratory of Clean Energy Storage and Conversion, Ningbo University, Ningbo 315211, Chinaa

Received:2019-10-16 Online:2019-12-05 Published:2019-12-05
Contact: Xiang-Mei Duan E-mail:duanxiangmei@nbu.edu.cn
Supported by:
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.

摘要/Abstract

摘要： 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.

关键词: two-dimensional membrane, hydrogen separation, first-principles

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.

Key words: two-dimensional membrane, hydrogen separation, first-principles

中图分类号: (Membranes, bilayers, and vesicles)

87.16.D-

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 81.05.Rm (Porous materials; granular materials)

储兆琴, 顾晓, 段香梅. High efficiency hydrogen purification through P₂C₃ membrane: A theoretical study[J]. 中国物理B, 2019, 28(12): 128703-128703.

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[J]. Chin. Phys. B, 2019, 28(12): 128703-128703.

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High efficiency hydrogen purification through P₂C₃ membrane: A theoretical study

High efficiency hydrogen purification through P₂C₃ membrane: A theoretical study

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