Solubility of CO2 and H2S in carbonates solvent: Experiment and quantum chemistry calculation
Zhao, Zhijun1; Xing, Xiao1,2; Tang, Zhigang1; Zhao, Yongsheng3; Fei, Weiyang1; Liang, Xiangfeng3; He, Zhimin1; Zhang, Shaofeng2; Guo, Dong1
2017-04-01
发表期刊INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL
ISSN1750-5836
卷号59页码:123-135
摘要

The presences of CO2 and H2S are major contamination in synthesis gas, natural gas or other industrial gases, which can lead to economic, environmental losses, corrosion of the equipments and other problems. Therefore, it will be important to remove these acid gases from the industrial gases stream. In this work, the constant-volume method was used to determine the solubility of CO2 and H2S in propylene carbonate (PC), dimethyl carbonate (DMC), diethyl carbonate (DEC), and diethyl succinate (DES) at 298.15-328.15 K and the pressures up to about 1 MPa. The quantum chemical calculations at DFT/B3LYP level of theory using 6 311 + G(d,p) basis sets are taken to investigate the interaction mechanism between CO2/H2S and the carbonates from a molecular point of view. The results show that the CO2 or H2S absorption in these solvents is physical process and the solubility is in the same order: PC < DMC < DEC < DES while the ideal selectivity of H2S/CO2 for these carbanates generally is in the order: DEC < DMC < DES < PC. The quantum chemistry calculation result shows the higher the interaction energy between the solvent molecules and the acid gases molecules, the more CO2 or H2S dissolve in carbonates and the interaction energy is in the order: PC < DMC < DEC < DES which coordinated with the experimental results. As a result, the high solubility of CO2 and H2S in carbonates and the ideal selectivity of H2S/CO2 make this kind of solvents possible to be used in large-scale industrial applications in the future. (C) 2017 Elsevier Ltd. All rights reserved.

关键词Carbonates Co2 H2s Physical Absorption Quantum Chemistry Calculation
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1016/j.ijggc.2017.02.011
收录类别SCI
语种英语
关键词[WOS]Temperature Ionic Liquid ; Hydrogen-sulfide ; N-methyldiethanolamine ; Aqueous-solutions ; Physical Solubility ; Dioxide Capture ; Sulfur-dioxide ; High-pressures ; 2-amino-2-methyl-1-propanol ; Separation
WOS研究方向Energy & Fuels ; Engineering
WOS类目Energy & Fuels ; Engineering, Environmental
项目资助者Beijing Natural Science Foundation(2164062) ; Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences(LGPE-2014-01) ; State Key Laboratory of Chemical Engineering(SKL-ChE-15A01)
WOS记录号WOS:000397445000010
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/22144
专题湿法冶金清洁生产技术国家工程实验室
作者单位1.Tsinghua Univ, Dept Chem Engn, State Key Lab Chem Engn, Beijing 100084, Peoples R China
2.Hebei Univ Technol, Sch Chem Engn, Tianjin 300130, Peoples R China
3.Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714
Zhao, Zhijun,Xing, Xiao,Tang, Zhigang,et al. Solubility of CO2 and H2S in carbonates solvent: Experiment and quantum chemistry calculation[J]. INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL,2017,59:123-135.
APA Zhao, Zhijun.,Xing, Xiao.,Tang, Zhigang.,Zhao, Yongsheng.,Fei, Weiyang.,...&Guo, Dong.(2017).Solubility of CO2 and H2S in carbonates solvent: Experiment and quantum chemistry calculation.INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL,59,123-135.
MLA Zhao, Zhijun,et al."Solubility of CO2 and H2S in carbonates solvent: Experiment and quantum chemistry calculation".INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL 59(2017):123-135.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
Solubility of CO2 an(1907KB)期刊论文出版稿开放获取CC BY-NC-SA浏览 请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Zhao, Zhijun]的文章
[Xing, Xiao]的文章
[Tang, Zhigang]的文章
百度学术
百度学术中相似的文章
[Zhao, Zhijun]的文章
[Xing, Xiao]的文章
[Tang, Zhigang]的文章
必应学术
必应学术中相似的文章
[Zhao, Zhijun]的文章
[Xing, Xiao]的文章
[Tang, Zhigang]的文章
相关权益政策
暂无数据
收藏/分享
文件名: Solubility of CO2 and H2S in carbonates solvent_ Experiment and quantum chemistry calculation.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。