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DC Field | Value | Language |
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dc.contributor.author | Sittichain Pramchu | en_US |
dc.contributor.author | Atchara P. Jaroenjittichai | en_US |
dc.contributor.author | Yongyut Laosiritaworn | en_US |
dc.date.accessioned | 2018-09-05T04:29:38Z | - |
dc.date.available | 2018-09-05T04:29:38Z | - |
dc.date.issued | 2018-06-01 | en_US |
dc.identifier.issn | 21523878 | en_US |
dc.identifier.other | 2-s2.0-85043263333 | en_US |
dc.identifier.other | 10.1002/ghg.1768 | en_US |
dc.identifier.uri | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85043263333&origin=inward | en_US |
dc.identifier.uri | http://cmuir.cmu.ac.th/jspui/handle/6653943832/58728 | - |
dc.description.abstract | © 2018 Society of Chemical Industry and John Wiley & Sons, Ltd. This paper presents a materials design for tuning the CO2-capture capability of mixed-metal-organic framework mmen-(ZnxMg1-x)2(dobpdc) using density functional theory. The structural stability of a mixed-metal structure with respect to its parent single-metal species was investigated via energy of mixing (ΔEmix). We found that the ΔEmixof all mixed-metal structures are negative, signifying exothermic mixing. This then indicates that mixed-metal structures are energetically preferable compared with their non-interacting single-metal species. Moreover, the magnitudes of ΔEmixof all mixed-metal structures are lower than 1 kJ/mol, implying an ‘ideal mixing’. Density-of-state analysis also reveals that the electronic structures of both Mg and Zn in mixed-metal structures are not significantly different from those in parent single-metal species, suggesting weak chemical interaction between Mg and Zn in mixed-metal structures. For CO2-adsorbed mmen-(ZnxMg1-x)2(dobpdc), we found that the adsorption energy (Eads) is a linear function of mixing ratio (x), and does not depend on how Mg and Zn atoms are arranged in forming different mixed-metal structures. This can be described by the weak chemical interaction between Mg and Zn in a mixed-metal structure. Consequently, Eadscan then be predicted conveniently from the mixing ratio, while the adsorption properties of parent single-metal species can be tuned with the proposed mixed-metal method. We then expect that the knowledge of materials design using a mixed-metal approach presented in this work would benefit the community in providing the ability to tune CO2capture capability efficiently in the materials studied. © 2018 Society of Chemical Industry and John Wiley & Sons, Ltd. | en_US |
dc.subject | Environmental Science | en_US |
dc.title | Tuning carbon dioxide capture capability with structural and compositional design in mmen-(Mg,Zn) (dobpdc) metal-organic framework: density functional theory investigation | en_US |
dc.type | Journal | en_US |
article.title.sourcetitle | Greenhouse Gases: Science and Technology | en_US |
article.volume | 8 | en_US |
article.stream.affiliations | Chiang Mai University | en_US |
Appears in Collections: | CMUL: Journal Articles |
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