Two-dimensional ammonia-linked COF structures with different substituents for the adsorption and separation of sulfur hexafluoride: A theoretical study

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-07-29 DOI:10.1002/qua.27453
Kun Shen, Junjie Ning, Rui Zhao, Kunqi Gao, Xiangyu Yin, Linxi Hou
{"title":"Two-dimensional ammonia-linked COF structures with different substituents for the adsorption and separation of sulfur hexafluoride: A theoretical study","authors":"Kun Shen,&nbsp;Junjie Ning,&nbsp;Rui Zhao,&nbsp;Kunqi Gao,&nbsp;Xiangyu Yin,&nbsp;Linxi Hou","doi":"10.1002/qua.27453","DOIUrl":null,"url":null,"abstract":"<p>As one of the most potent greenhouse gases, SF<sub>6</sub> has a significant economic and environmental impact on the purification and recovery of exhaust gases from the semiconductor industry. The adsorption and separation performance of SF<sub>6</sub> on a two-dimensional covalent organic framework TAT-COFs-1-AB with different functional groups (<span></span>SO<sub>3</sub>H, <span></span>Et, <span></span>NH<sub>2</sub>, <span></span>OMe, <span></span>OH, <span></span>H) was investigated by using grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT) calculations. The results show that the adsorption at low pressure depends on the interactions between the SF<sub>6</sub> and COF frameworks, while at high pressure it is mainly affected by the porosity. The highest adsorption capacity of 8.44 mmol/g (298 K, 100 kPa) is exhibited by TAT-COF-1-AB-H, which has the highest porosity. Chemical functionalization was found to be effective in enhancing the SF<sub>6</sub>/N<sub>2</sub> selectivity. Among all the functionalized COFs, TAT-COF-1-AB-NH<sub>2</sub>, with the highest specific surface area and strong heat of adsorption, showed the highest selectivity. The simulation of self-diffusion also shows consistent results with the GCMC simulation. The findings highlight that the adsorption capacity is influenced by substituent and porosity, with SF<sub>6</sub> showing a consistent preference for adsorption at hollow sites, as evidenced by binding energy and charge transfer analyses.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27453","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

Abstract

As one of the most potent greenhouse gases, SF6 has a significant economic and environmental impact on the purification and recovery of exhaust gases from the semiconductor industry. The adsorption and separation performance of SF6 on a two-dimensional covalent organic framework TAT-COFs-1-AB with different functional groups (SO3H, Et, NH2, OMe, OH, H) was investigated by using grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT) calculations. The results show that the adsorption at low pressure depends on the interactions between the SF6 and COF frameworks, while at high pressure it is mainly affected by the porosity. The highest adsorption capacity of 8.44 mmol/g (298 K, 100 kPa) is exhibited by TAT-COF-1-AB-H, which has the highest porosity. Chemical functionalization was found to be effective in enhancing the SF6/N2 selectivity. Among all the functionalized COFs, TAT-COF-1-AB-NH2, with the highest specific surface area and strong heat of adsorption, showed the highest selectivity. The simulation of self-diffusion also shows consistent results with the GCMC simulation. The findings highlight that the adsorption capacity is influenced by substituent and porosity, with SF6 showing a consistent preference for adsorption at hollow sites, as evidenced by binding energy and charge transfer analyses.

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
具有不同取代基的二维氨连接 COF 结构用于吸附和分离六氟化硫:理论研究
作为最强烈的温室气体之一,SF6 对半导体工业废气的净化和回收具有重大的经济和环境影响。通过大规范蒙特卡洛(GCMC)模拟和密度泛函理论(DFT)计算,研究了不同官能团(SO3H、Et、NH2、OMe、OH、H)的二维共价有机框架 TAT-COFs-1-AB 对 SF6 的吸附和分离性能。结果表明,低压下的吸附取决于 SF6 和 COF 框架之间的相互作用,而高压下的吸附主要受孔隙率的影响。孔隙率最高的 TAT-COF-1-AB-H 的吸附容量最高,达到 8.44 mmol/g(298 K,100 kPa)。研究发现,化学官能化能有效提高 SF6/N2 的选择性。在所有官能化 COF 中,比表面积最大、吸附热最强的 TAT-COF-1-AB-NH2 显示出最高的选择性。自扩散模拟结果也与 GCMC 模拟结果一致。研究结果突出表明,吸附能力受取代基和孔隙率的影响,结合能和电荷转移分析表明,SF6 始终偏好吸附在中空位点。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
期刊最新文献
Exploring Chlorinated Solvents as Electrolytes for Lithium Metal Batteries: A DFT and MD Study Dihydro-1H-Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro-Optics: A DFT Study of Hyperpolaizability and Electronic Excitations Evaluating Electronic Properties of Self-Assembled Indium Phosphide Nanomaterials as High-Efficient Solar Cell Generation of Database of Polymer Acceptors and Machine Learning-Assisted Screening of Efficient Candidates DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5-Trimethyl-1,3-Dioxane-5-Carboxylic Acid as Potent Anti-Cancer Agent
×
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
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 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 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1