二氧化碳透过纳米多孔石墨烯的理论研究

Z. Fthenakis, Antonios Fountoulakis, I. Petsalakis, N. Lathiotakis
{"title":"二氧化碳透过纳米多孔石墨烯的理论研究","authors":"Z. Fthenakis, Antonios Fountoulakis, I. Petsalakis, N. Lathiotakis","doi":"10.5185/amlett.2022.031700","DOIUrl":null,"url":null,"abstract":"One of the most promising fields for application of Nanoporous graphene is that of membranes for gas separation [1-10]. For instance, Wu et. al., [7] reported that the fluorine-modified porous graphene membrane can be used for the separation of CO2 from N2 molecules, since CO2 moves easier through such a membrane, contrary to N2. Sun et. al., [8] identified a nanopore graphene membrane that is permeable to H2 and He, significantly permeable to N2 and impermeable to CH4. They also showed that pore functionalization may significantly affect the molecular permeation [8]. Similar results have been found by Jiang et. al., [9], who reported high selectivity for the separation between H2 and CH4 for graphene membranes with nitrogen functionalized pores. The effect of nitrogen functionalization was also reported by Wei et. al., [10] and Zhu et. al., [11], who showed that porous graphene membranes with pyridinic pores are very efficient in separating He and H2 over Ne, Ar, N2, CO and CH4. In the present work, we investigate theoretically the permeation of CO2 through pyridinic pores in graphene, as part of a systematic study of gas permeation through graphene membranes. Our study focuses on seven membrane systems which are shown schematically in Fig. 1. Apart from pristine graphene (Fig. 1(a)), these membranes, are constructed by removing some neighbouring carbon atoms of the graphene layer, while the pore boundary atoms are replaced by nitrogen (pyridinic pores). Using the method described below, we try to reach the transition state for the minimum energy path that transfers the CO2 molecule from the one side of the membrane to the other through the pore and estimate the energy barrier which corresponds to that transition state. Using the energy barriers, we then estimate the CO2 permeabilities of the membranes utilizing the kinetic theory of gasses.","PeriodicalId":7281,"journal":{"name":"Advanced Materials Letters","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"CO2 Permeation through Nanoporous graphene: a theoretical study\",\"authors\":\"Z. Fthenakis, Antonios Fountoulakis, I. Petsalakis, N. Lathiotakis\",\"doi\":\"10.5185/amlett.2022.031700\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"One of the most promising fields for application of Nanoporous graphene is that of membranes for gas separation [1-10]. For instance, Wu et. al., [7] reported that the fluorine-modified porous graphene membrane can be used for the separation of CO2 from N2 molecules, since CO2 moves easier through such a membrane, contrary to N2. Sun et. al., [8] identified a nanopore graphene membrane that is permeable to H2 and He, significantly permeable to N2 and impermeable to CH4. They also showed that pore functionalization may significantly affect the molecular permeation [8]. Similar results have been found by Jiang et. al., [9], who reported high selectivity for the separation between H2 and CH4 for graphene membranes with nitrogen functionalized pores. The effect of nitrogen functionalization was also reported by Wei et. al., [10] and Zhu et. al., [11], who showed that porous graphene membranes with pyridinic pores are very efficient in separating He and H2 over Ne, Ar, N2, CO and CH4. In the present work, we investigate theoretically the permeation of CO2 through pyridinic pores in graphene, as part of a systematic study of gas permeation through graphene membranes. Our study focuses on seven membrane systems which are shown schematically in Fig. 1. Apart from pristine graphene (Fig. 1(a)), these membranes, are constructed by removing some neighbouring carbon atoms of the graphene layer, while the pore boundary atoms are replaced by nitrogen (pyridinic pores). Using the method described below, we try to reach the transition state for the minimum energy path that transfers the CO2 molecule from the one side of the membrane to the other through the pore and estimate the energy barrier which corresponds to that transition state. Using the energy barriers, we then estimate the CO2 permeabilities of the membranes utilizing the kinetic theory of gasses.\",\"PeriodicalId\":7281,\"journal\":{\"name\":\"Advanced Materials Letters\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advanced Materials Letters\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.5185/amlett.2022.031700\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advanced Materials Letters","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.5185/amlett.2022.031700","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1

摘要

纳米多孔石墨烯最有前途的应用领域之一是气体分离膜[1-10]。例如,Wu等人[7]报道,氟修饰的多孔石墨烯膜可用于CO2与N2分子的分离,因为与N2相反,CO2更容易通过这种膜。Sun等人[8]发现了一种纳米孔石墨烯膜,该膜对H2和He具有渗透性,对N2具有显著渗透性,对CH4不渗透性。他们还表明,孔隙功能化可能显著影响分子渗透[8]。Jiang等人[9]也发现了类似的结果,他们报道了具有氮功能化孔的石墨烯膜对H2和CH4分离的高选择性。Wei等人[10]和Zhu等人[11]也报道了氮功能化的影响,他们发现带有吡啶孔的多孔石墨烯膜在Ne、Ar、N2、CO和CH4上分离He和H2非常有效。在目前的工作中,我们从理论上研究了二氧化碳通过石墨烯中的吡啶孔的渗透,作为石墨烯膜气体渗透系统研究的一部分。我们的研究集中在7个膜系统上,如图1所示。除了原始的石墨烯(图1(a)),这些膜是通过去除石墨烯层的一些邻近的碳原子来构建的,而孔边界原子则被氮(吡啶孔)所取代。使用下面描述的方法,我们试图达到通过孔将CO2分子从膜的一侧转移到另一侧的最小能量路径的过渡状态,并估计与该过渡状态对应的能量垒。利用能量势垒,我们利用气体动力学理论估计了膜的CO2渗透率。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
CO2 Permeation through Nanoporous graphene: a theoretical study
One of the most promising fields for application of Nanoporous graphene is that of membranes for gas separation [1-10]. For instance, Wu et. al., [7] reported that the fluorine-modified porous graphene membrane can be used for the separation of CO2 from N2 molecules, since CO2 moves easier through such a membrane, contrary to N2. Sun et. al., [8] identified a nanopore graphene membrane that is permeable to H2 and He, significantly permeable to N2 and impermeable to CH4. They also showed that pore functionalization may significantly affect the molecular permeation [8]. Similar results have been found by Jiang et. al., [9], who reported high selectivity for the separation between H2 and CH4 for graphene membranes with nitrogen functionalized pores. The effect of nitrogen functionalization was also reported by Wei et. al., [10] and Zhu et. al., [11], who showed that porous graphene membranes with pyridinic pores are very efficient in separating He and H2 over Ne, Ar, N2, CO and CH4. In the present work, we investigate theoretically the permeation of CO2 through pyridinic pores in graphene, as part of a systematic study of gas permeation through graphene membranes. Our study focuses on seven membrane systems which are shown schematically in Fig. 1. Apart from pristine graphene (Fig. 1(a)), these membranes, are constructed by removing some neighbouring carbon atoms of the graphene layer, while the pore boundary atoms are replaced by nitrogen (pyridinic pores). Using the method described below, we try to reach the transition state for the minimum energy path that transfers the CO2 molecule from the one side of the membrane to the other through the pore and estimate the energy barrier which corresponds to that transition state. Using the energy barriers, we then estimate the CO2 permeabilities of the membranes utilizing the kinetic theory of gasses.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信