Hydrogen separation by porous phosphorene: A periodical DFT study

被引：25

作者：

Zhang, Yayun ^{[1
,3
]}

Hao, Feng ^{[3
]}

Xiao, Hang ^{[3
]}

Liu, Chao ^{[1
]}

Shi, Xiaoyang ^{[3
]}

Chen, Xi ^{[2
,3
]}

机构：

[1] Chongqing Univ, Coll Power Engn, Minist Educ, Key Lab Low Grade Energy Utilizat Technol & Syst, Chongqing 400030, Peoples R China

[2] Xi An Jiao Tong Univ, Sch Aerosp, SV Lab, ICAM, Xian 710049, Peoples R China

[3] Columbia Univ, Dept Earth & Environm Engn, Columbia Nanomech Res Ctr, New York, NY 10027 USA

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2016年 / 41卷 / 48期

基金：

中国国家自然科学基金;

关键词：

Hydrogen separation; Porous phosphorene; Gas mixture; First-principles calculation; GAS; GRAPHENE; MEMBRANES; ADSORPTION; FIELD;

D O I：

10.1016/j.ijhydene.2016.10.108

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have examined theoretically the stability of porous phosphorene and its application in hydrogen separation from gas mixture by employing first-principles calculations. The selfpassivated pore of phosphorene was designed by removing six phosphorous atoms, reaching to the formation of covalent bonds among marginal atoms spontaneously. The gas permeability and selectivity were obtained for the porous phosphorene membrane. The results indicated that the self-passivated defect in phosphorene is inert to the gas mixture containing N-2, CO, CO2, H2O, and CH4 molecules, and the porous phosphorene performed high selectivity for hydrogen over other gas molecules compared with previous graphene and silicene-based membranes. Our results unveiled the great potential of porous phosphorene as a promising membrane in hydrogen purification. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：23067 / 23074

页数：8

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