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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
Source PublicationINTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL
ISSN1750-5836
Volume59Pages:123-135
Abstract

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.

KeywordCarbonates Co2 H2s Physical Absorption Quantum Chemistry Calculation
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1016/j.ijggc.2017.02.011
Indexed BySCI
Language英语
WOS KeywordTemperature Ionic Liquid ; Hydrogen-sulfide ; N-methyldiethanolamine ; Aqueous-solutions ; Physical Solubility ; Dioxide Capture ; Sulfur-dioxide ; High-pressures ; 2-amino-2-methyl-1-propanol ; Separation
WOS Research AreaEnergy & Fuels ; Engineering
WOS SubjectEnergy & Fuels ; Engineering, Environmental
Funding OrganizationBeijing 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 IDWOS:000397445000010
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/22144
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.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
Recommended Citation
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.
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