Theoretical study on the gas adsorption capacity and selectivity of CPM-200-In/Mg and CPM-200-In/Mg-X (-X = -NH 2 , -OH, -N, -F)
The adsorption capacities of a heterometallic metal-organic framework (CPM-200-In/Mg) to VOCs (HCHO, C H , CH , C H , C H , C H , C H Cl, C H Cl , CH Cl and CHCl ) and some inorganic gas molecules (HCN, SO , NO, CO , CO, H S and NH ), as well as its selectivity in ternary mixture systems of natural...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2017, Vol.19 (44), p.29963-29974 |
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| creator | Liu, Xiao-le Chen, Guang-Hui Wang, Xiu-Jun Li, Peng Song, Yi-Bing Li, Rui-Yan |
| description | The adsorption capacities of a heterometallic metal-organic framework (CPM-200-In/Mg) to VOCs (HCHO, C
H
, CH
, C
H
, C
H
, C
H
, C
H
Cl, C
H
Cl
, CH
Cl
and CHCl
) and some inorganic gas molecules (HCN, SO
, NO, CO
, CO, H
S and NH
), as well as its selectivity in ternary mixture systems of natural gas and post-combustion flue gas are theoretically explored at the grand canonical Monte Carlo (GCMC) and density functional theory (DFT) levels. It is shown that CPM-200-In/Mg is suitable for the adsorption of VOCs, particularly for HCHO (up to 0.39 g g
at 298 K and 1 bar), and the adsorption capacities of some inorganic gas molecules such as SO
, H
S and CO
match well with the sequence of their polarizability (SO
> H
S > CO
). The large adsorption capacities of HCN and HCHO in the framework result from the strong interaction between adsorbates and metal centers, based on analyzing the radial distribution functions (RDF). Comparing C
H
and CH
molecules interacting with CPM-200-In/Mg by VDW interaction, we speculate that the high adsorption capacities of their chlorine derivatives in the framework could be due to the existence of halogen bonding or strong electrostatic and VDW interactions. It is found that the basic groups, including -NH
, -N and -OH, can effectively improve both the adsorption capacities and selectivity of CPM-200-In/Mg for harmful gases. Note that the adsorption capacity of CPM-200-In/Mg-NH
(site 2) (245 cm
g
) for CO
exceeded that of MOF-74-Mg (228 cm
g
) at 273 K and 1 bar and that for HCHO can reach 0.41 g g
, which is almost twice that of 438-MOF and nearly 45 times of that in active carbon. Moreover, for natural gas mixtures, the decarburization and desulfurization abilities of CPM-200-In/Mg-NH
(site 2) have exceeded those of the MOF-74 series, while for post-combustion flue gas mixtures, the desulfurization ability of CPM-200-In/Mg-NH
(site 2) is still comparable to those of the MOF-74 series at 303 K and 4 MPa. We hope that the current theoretical study could guide experimental research in the future. |
| doi_str_mv | 10.1039/c7cp06141b |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1958542303</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2010854953</sourcerecordid><originalsourceid>FETCH-LOGICAL-c352t-dfd95521475d628ab26ef72504a5b3563e01476db25439c6e45d3158f2761b033</originalsourceid><addsrcrecordid>eNpdkU1LwzAYx4Mobr5c_AAS8DLFuCdJk7YHD1rUCXPbQcFbSZN0Vrq2Nq2wmx_dbs6BHp73H38e-CN0QuGKAg-H2tcVSOrRZAf1qSc5CSHwdre9L3vowLl3AKCC8n3UYyGEwIKgj76e32xZ2ybTKseuac0SlwVu3iyeK4eVcWVdNVm30qpSOmuWWBUGO5tb3WSfq7lMcTR7IgyAPBbDp_ka-LMhr3jQxTUmkxFm-BKT6ahLky7uz4_QXqpyZ4839RC93N89RyMynj48RjdjorlgDTGpCYVg1POFkSxQCZM29ZkAT4mEC8ktdDdpEiY8HmppPWE4FUHKfEkT4PwQDX50q7r8aK1r4kXmtM1zVdiydTENRSA8xtfo2T_0vWzrovsuZkChw0Kxoi5-KF2XztU2jas6W6h6GVOIV77EkR_N1r7cdvDpRrJNFtZs0V8j-DdDeX_c</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2010854953</pqid></control><display><type>article</type><title>Theoretical study on the gas adsorption capacity and selectivity of CPM-200-In/Mg and CPM-200-In/Mg-X (-X = -NH 2 , -OH, -N, -F)</title><source>Royal Society Of Chemistry Journals</source><source>Alma/SFX Local Collection</source><creator>Liu, Xiao-le ; Chen, Guang-Hui ; Wang, Xiu-Jun ; Li, Peng ; Song, Yi-Bing ; Li, Rui-Yan</creator><creatorcontrib>Liu, Xiao-le ; Chen, Guang-Hui ; Wang, Xiu-Jun ; Li, Peng ; Song, Yi-Bing ; Li, Rui-Yan</creatorcontrib><description>The adsorption capacities of a heterometallic metal-organic framework (CPM-200-In/Mg) to VOCs (HCHO, C
H
, CH
, C
H
, C
H
, C
H
, C
H
Cl, C
H
Cl
, CH
Cl
and CHCl
) and some inorganic gas molecules (HCN, SO
, NO, CO
, CO, H
S and NH
), as well as its selectivity in ternary mixture systems of natural gas and post-combustion flue gas are theoretically explored at the grand canonical Monte Carlo (GCMC) and density functional theory (DFT) levels. It is shown that CPM-200-In/Mg is suitable for the adsorption of VOCs, particularly for HCHO (up to 0.39 g g
at 298 K and 1 bar), and the adsorption capacities of some inorganic gas molecules such as SO
, H
S and CO
match well with the sequence of their polarizability (SO
> H
S > CO
). The large adsorption capacities of HCN and HCHO in the framework result from the strong interaction between adsorbates and metal centers, based on analyzing the radial distribution functions (RDF). Comparing C
H
and CH
molecules interacting with CPM-200-In/Mg by VDW interaction, we speculate that the high adsorption capacities of their chlorine derivatives in the framework could be due to the existence of halogen bonding or strong electrostatic and VDW interactions. It is found that the basic groups, including -NH
, -N and -OH, can effectively improve both the adsorption capacities and selectivity of CPM-200-In/Mg for harmful gases. Note that the adsorption capacity of CPM-200-In/Mg-NH
(site 2) (245 cm
g
) for CO
exceeded that of MOF-74-Mg (228 cm
g
) at 273 K and 1 bar and that for HCHO can reach 0.41 g g
, which is almost twice that of 438-MOF and nearly 45 times of that in active carbon. Moreover, for natural gas mixtures, the decarburization and desulfurization abilities of CPM-200-In/Mg-NH
(site 2) have exceeded those of the MOF-74 series, while for post-combustion flue gas mixtures, the desulfurization ability of CPM-200-In/Mg-NH
(site 2) is still comparable to those of the MOF-74 series at 303 K and 4 MPa. We hope that the current theoretical study could guide experimental research in the future.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c7cp06141b</identifier><identifier>PMID: 29090288</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Activated carbon ; Adsorbates ; Adsorption ; Ammonia ; Bonding strength ; Carbon dioxide ; Chemical bonds ; Chlorine ; Decarburization ; Decarburizing ; Density functional theory ; Desulfurizing ; Distribution functions ; Flue gas ; Gas mixtures ; Gases ; Hydrogen sulfide ; Metal-organic frameworks ; Methane ; Natural gas ; Radial distribution ; Selectivity ; Strong interactions (field theory)</subject><ispartof>Physical chemistry chemical physics : PCCP, 2017, Vol.19 (44), p.29963-29974</ispartof><rights>Copyright Royal Society of Chemistry 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c352t-dfd95521475d628ab26ef72504a5b3563e01476db25439c6e45d3158f2761b033</citedby><cites>FETCH-LOGICAL-c352t-dfd95521475d628ab26ef72504a5b3563e01476db25439c6e45d3158f2761b033</cites><orcidid>0000-0002-1475-0991</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,4024,27923,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/29090288$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Liu, Xiao-le</creatorcontrib><creatorcontrib>Chen, Guang-Hui</creatorcontrib><creatorcontrib>Wang, Xiu-Jun</creatorcontrib><creatorcontrib>Li, Peng</creatorcontrib><creatorcontrib>Song, Yi-Bing</creatorcontrib><creatorcontrib>Li, Rui-Yan</creatorcontrib><title>Theoretical study on the gas adsorption capacity and selectivity of CPM-200-In/Mg and CPM-200-In/Mg-X (-X = -NH 2 , -OH, -N, -F)</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>The adsorption capacities of a heterometallic metal-organic framework (CPM-200-In/Mg) to VOCs (HCHO, C
H
, CH
, C
H
, C
H
, C
H
, C
H
Cl, C
H
Cl
, CH
Cl
and CHCl
) and some inorganic gas molecules (HCN, SO
, NO, CO
, CO, H
S and NH
), as well as its selectivity in ternary mixture systems of natural gas and post-combustion flue gas are theoretically explored at the grand canonical Monte Carlo (GCMC) and density functional theory (DFT) levels. It is shown that CPM-200-In/Mg is suitable for the adsorption of VOCs, particularly for HCHO (up to 0.39 g g
at 298 K and 1 bar), and the adsorption capacities of some inorganic gas molecules such as SO
, H
S and CO
match well with the sequence of their polarizability (SO
> H
S > CO
). The large adsorption capacities of HCN and HCHO in the framework result from the strong interaction between adsorbates and metal centers, based on analyzing the radial distribution functions (RDF). Comparing C
H
and CH
molecules interacting with CPM-200-In/Mg by VDW interaction, we speculate that the high adsorption capacities of their chlorine derivatives in the framework could be due to the existence of halogen bonding or strong electrostatic and VDW interactions. It is found that the basic groups, including -NH
, -N and -OH, can effectively improve both the adsorption capacities and selectivity of CPM-200-In/Mg for harmful gases. Note that the adsorption capacity of CPM-200-In/Mg-NH
(site 2) (245 cm
g
) for CO
exceeded that of MOF-74-Mg (228 cm
g
) at 273 K and 1 bar and that for HCHO can reach 0.41 g g
, which is almost twice that of 438-MOF and nearly 45 times of that in active carbon. Moreover, for natural gas mixtures, the decarburization and desulfurization abilities of CPM-200-In/Mg-NH
(site 2) have exceeded those of the MOF-74 series, while for post-combustion flue gas mixtures, the desulfurization ability of CPM-200-In/Mg-NH
(site 2) is still comparable to those of the MOF-74 series at 303 K and 4 MPa. We hope that the current theoretical study could guide experimental research in the future.</description><subject>Activated carbon</subject><subject>Adsorbates</subject><subject>Adsorption</subject><subject>Ammonia</subject><subject>Bonding strength</subject><subject>Carbon dioxide</subject><subject>Chemical bonds</subject><subject>Chlorine</subject><subject>Decarburization</subject><subject>Decarburizing</subject><subject>Density functional theory</subject><subject>Desulfurizing</subject><subject>Distribution functions</subject><subject>Flue gas</subject><subject>Gas mixtures</subject><subject>Gases</subject><subject>Hydrogen sulfide</subject><subject>Metal-organic frameworks</subject><subject>Methane</subject><subject>Natural gas</subject><subject>Radial distribution</subject><subject>Selectivity</subject><subject>Strong interactions (field theory)</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNpdkU1LwzAYx4Mobr5c_AAS8DLFuCdJk7YHD1rUCXPbQcFbSZN0Vrq2Nq2wmx_dbs6BHp73H38e-CN0QuGKAg-H2tcVSOrRZAf1qSc5CSHwdre9L3vowLl3AKCC8n3UYyGEwIKgj76e32xZ2ybTKseuac0SlwVu3iyeK4eVcWVdNVm30qpSOmuWWBUGO5tb3WSfq7lMcTR7IgyAPBbDp_ka-LMhr3jQxTUmkxFm-BKT6ahLky7uz4_QXqpyZ4839RC93N89RyMynj48RjdjorlgDTGpCYVg1POFkSxQCZM29ZkAT4mEC8ktdDdpEiY8HmppPWE4FUHKfEkT4PwQDX50q7r8aK1r4kXmtM1zVdiydTENRSA8xtfo2T_0vWzrovsuZkChw0Kxoi5-KF2XztU2jas6W6h6GVOIV77EkR_N1r7cdvDpRrJNFtZs0V8j-DdDeX_c</recordid><startdate>2017</startdate><enddate>2017</enddate><creator>Liu, Xiao-le</creator><creator>Chen, Guang-Hui</creator><creator>Wang, Xiu-Jun</creator><creator>Li, Peng</creator><creator>Song, Yi-Bing</creator><creator>Li, Rui-Yan</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-1475-0991</orcidid></search><sort><creationdate>2017</creationdate><title>Theoretical study on the gas adsorption capacity and selectivity of CPM-200-In/Mg and CPM-200-In/Mg-X (-X = -NH 2 , -OH, -N, -F)</title><author>Liu, Xiao-le ; Chen, Guang-Hui ; Wang, Xiu-Jun ; Li, Peng ; Song, Yi-Bing ; Li, Rui-Yan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c352t-dfd95521475d628ab26ef72504a5b3563e01476db25439c6e45d3158f2761b033</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Activated carbon</topic><topic>Adsorbates</topic><topic>Adsorption</topic><topic>Ammonia</topic><topic>Bonding strength</topic><topic>Carbon dioxide</topic><topic>Chemical bonds</topic><topic>Chlorine</topic><topic>Decarburization</topic><topic>Decarburizing</topic><topic>Density functional theory</topic><topic>Desulfurizing</topic><topic>Distribution functions</topic><topic>Flue gas</topic><topic>Gas mixtures</topic><topic>Gases</topic><topic>Hydrogen sulfide</topic><topic>Metal-organic frameworks</topic><topic>Methane</topic><topic>Natural gas</topic><topic>Radial distribution</topic><topic>Selectivity</topic><topic>Strong interactions (field theory)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Liu, Xiao-le</creatorcontrib><creatorcontrib>Chen, Guang-Hui</creatorcontrib><creatorcontrib>Wang, Xiu-Jun</creatorcontrib><creatorcontrib>Li, Peng</creatorcontrib><creatorcontrib>Song, Yi-Bing</creatorcontrib><creatorcontrib>Li, Rui-Yan</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Liu, Xiao-le</au><au>Chen, Guang-Hui</au><au>Wang, Xiu-Jun</au><au>Li, Peng</au><au>Song, Yi-Bing</au><au>Li, Rui-Yan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical study on the gas adsorption capacity and selectivity of CPM-200-In/Mg and CPM-200-In/Mg-X (-X = -NH 2 , -OH, -N, -F)</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2017</date><risdate>2017</risdate><volume>19</volume><issue>44</issue><spage>29963</spage><epage>29974</epage><pages>29963-29974</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The adsorption capacities of a heterometallic metal-organic framework (CPM-200-In/Mg) to VOCs (HCHO, C
H
, CH
, C
H
, C
H
, C
H
, C
H
Cl, C
H
Cl
, CH
Cl
and CHCl
) and some inorganic gas molecules (HCN, SO
, NO, CO
, CO, H
S and NH
), as well as its selectivity in ternary mixture systems of natural gas and post-combustion flue gas are theoretically explored at the grand canonical Monte Carlo (GCMC) and density functional theory (DFT) levels. It is shown that CPM-200-In/Mg is suitable for the adsorption of VOCs, particularly for HCHO (up to 0.39 g g
at 298 K and 1 bar), and the adsorption capacities of some inorganic gas molecules such as SO
, H
S and CO
match well with the sequence of their polarizability (SO
> H
S > CO
). The large adsorption capacities of HCN and HCHO in the framework result from the strong interaction between adsorbates and metal centers, based on analyzing the radial distribution functions (RDF). Comparing C
H
and CH
molecules interacting with CPM-200-In/Mg by VDW interaction, we speculate that the high adsorption capacities of their chlorine derivatives in the framework could be due to the existence of halogen bonding or strong electrostatic and VDW interactions. It is found that the basic groups, including -NH
, -N and -OH, can effectively improve both the adsorption capacities and selectivity of CPM-200-In/Mg for harmful gases. Note that the adsorption capacity of CPM-200-In/Mg-NH
(site 2) (245 cm
g
) for CO
exceeded that of MOF-74-Mg (228 cm
g
) at 273 K and 1 bar and that for HCHO can reach 0.41 g g
, which is almost twice that of 438-MOF and nearly 45 times of that in active carbon. Moreover, for natural gas mixtures, the decarburization and desulfurization abilities of CPM-200-In/Mg-NH
(site 2) have exceeded those of the MOF-74 series, while for post-combustion flue gas mixtures, the desulfurization ability of CPM-200-In/Mg-NH
(site 2) is still comparable to those of the MOF-74 series at 303 K and 4 MPa. We hope that the current theoretical study could guide experimental research in the future.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>29090288</pmid><doi>10.1039/c7cp06141b</doi><tpages>12</tpages><orcidid>https://orcid.org/0000-0002-1475-0991</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2017, Vol.19 (44), p.29963-29974 |
| issn | 1463-9076 1463-9084 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1958542303 |
| source | Royal Society Of Chemistry Journals; Alma/SFX Local Collection |
| subjects | Activated carbon Adsorbates Adsorption Ammonia Bonding strength Carbon dioxide Chemical bonds Chlorine Decarburization Decarburizing Density functional theory Desulfurizing Distribution functions Flue gas Gas mixtures Gases Hydrogen sulfide Metal-organic frameworks Methane Natural gas Radial distribution Selectivity Strong interactions (field theory) |
| title | Theoretical study on the gas adsorption capacity and selectivity of CPM-200-In/Mg and CPM-200-In/Mg-X (-X = -NH 2 , -OH, -N, -F) |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-26T05%3A45%3A03IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Theoretical%20study%20on%20the%20gas%20adsorption%20capacity%20and%20selectivity%20of%20CPM-200-In/Mg%20and%20CPM-200-In/Mg-X%20(-X%20=%20-NH%202%20,%20-OH,%20-N,%20-F)&rft.jtitle=Physical%20chemistry%20chemical%20physics%20:%20PCCP&rft.au=Liu,%20Xiao-le&rft.date=2017&rft.volume=19&rft.issue=44&rft.spage=29963&rft.epage=29974&rft.pages=29963-29974&rft.issn=1463-9076&rft.eissn=1463-9084&rft_id=info:doi/10.1039/c7cp06141b&rft_dat=%3Cproquest_cross%3E2010854953%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2010854953&rft_id=info:pmid/29090288&rfr_iscdi=true |