Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 박호범 | - |
dc.date.accessioned | 2019-12-10T01:14:50Z | - |
dc.date.available | 2019-12-10T01:14:50Z | - |
dc.date.issued | 2018-11 | - |
dc.identifier.citation | ACS APPLIED MATERIALS & INTERFACES, v. 10, no. 39, page. 33619-33629 | en_US |
dc.identifier.issn | 1944-8244 | - |
dc.identifier.issn | 1944-8252 | - |
dc.identifier.uri | https://pubs.acs.org/doi/10.1021/acsami.8b09851 | - |
dc.identifier.uri | https://repository.hanyang.ac.kr/handle/20.500.11754/120565 | - |
dc.description.abstract | An atomistic model of the metal-organic framework (MOF) ZIF-8/graphene oxide (GO) interface has been constructed using a combination of density functional theory calculations and force-field-based molecular dynamics simulations. Two microscopic models of GO were constructed integrating basal plane and both basal and edge plane functional groups, called GO-OH and GO-CO2H, respectively. Analysis of the MOF/GO site-to-site interactions, surface coverage, and GO conformation/stiffness and a full characterization of the interfacial region is provided with a special emphasis on the influence of the chemical composition of GO. It was evidenced that the structure of the GO/ZIF-8 composite at the interface is stabilized by a relatively homogeneous set of interactions between the hydrogen atoms of the -NH and -OH terminal functions of ZIF-8 and the oxygen atoms of the epoxy, hydroxyl, and carboxylic groups of GO, leading to an optimal coverage of the MOF surface by GO. Such a scenario implies a significant distortion of the first GO layer brought into contact with the MOF surface, leading to an interfacial region with a relatively small width. This computational exploration strongly suggests that a very good compatibility between these two components would lead, in turn, to the preparation of defect-free ZIF-8/GO films. These predictions are correlated with an experimental effort that consists of successfully prepared homogeneous MOF/GO films that were further characterized by transmission electron microscopy and mechanical testing. | en_US |
dc.description.sponsorship | The research leading to these results has received funding from the European Community H2020 (GRAMOF ON GA 727619). G.M. thanks Institut Universitaire de France for its support. Authors are thankful for the support from the Korea CCS R&D Center (KCRC) grant funded by Ministry of Science, ICT, & Future Planning from the Korean government (grant #2016910057). | en_US |
dc.language.iso | en_US | en_US |
dc.publisher | AMER CHEMICAL SOC | en_US |
dc.subject | density functional theory | en_US |
dc.subject | force-field-based molecular dynamics | en_US |
dc.subject | microscopic models | en_US |
dc.subject | graphene oxide | en_US |
dc.subject | metal-organic frameworks | en_US |
dc.subject | mixed matrix membranes | en_US |
dc.title | Understanding of the Graphene Oxide/Metal-Organic Framework Interface at the Atomistic Scale | en_US |
dc.type | Article | en_US |
dc.relation.no | 39 | - |
dc.relation.volume | 10 | - |
dc.identifier.doi | 10.1021/acsami.8b09851 | - |
dc.relation.page | 33619-33629 | - |
dc.relation.journal | ACS APPLIED MATERIALS & INTERFACES | - |
dc.contributor.googleauthor | Bonakala, Satyanarayana | - |
dc.contributor.googleauthor | Lalitha, Anusha | - |
dc.contributor.googleauthor | Shin, Jae Eun | - |
dc.contributor.googleauthor | Moghadam, Farhad | - |
dc.contributor.googleauthor | Semino, Rocio | - |
dc.contributor.googleauthor | Park, Ho Bum | - |
dc.contributor.googleauthor | Maurin, Guillaume | - |
dc.relation.code | 2018001712 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF ENGINEERING[S] | - |
dc.sector.department | DEPARTMENT OF ENERGY ENGINEERING | - |
dc.identifier.pid | badtzhb | - |
dc.identifier.researcherID | C-2941-2016 | - |
dc.identifier.orcid | http://orcid.org/0000-0002-8003-9698 | - |
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