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Density functional study on metal decoration onto a metal-organic framework

Authors
Jung, Dong HyunKim, DaejinChoi, Seung-HoonKim, JaheonChoi, Kihang
Issue Date
Apr-2008
Publisher
KOREAN PHYSICAL SOC
Keywords
metal-organic frameworks; density functional theory; metal adsorption
Citation
JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.52, no.4, pp.1221 - 1226
Indexed
SCIE
SCOPUS
KCI
Journal Title
JOURNAL OF THE KOREAN PHYSICAL SOCIETY
Volume
52
Number
4
Start Page
1221
End Page
1226
URI
https://scholar.korea.ac.kr/handle/2021.sw.korea/123778
DOI
10.3938/jkps.52.1221
ISSN
0374-4884
Abstract
We carried out density functional theory calculations on the adsorption of a Ti atom at the Zn-O(3), Zn-O(2) and Hex sites in one of isoreticular metal-organic frameworks (IRMOFs). The binding energy is largest at the Hex site and smallest at the Zn-O(3) site. Through the analyses of the orbitals and then density of states plots, we also found that the binding at the Hex site was due to direct orbital overlap between the Ti atom and the carbon atoms of the phenyl ring. When a Ti atom binds to the Zn-O(3) site, the interactions of the d orbitals of the Ti atom with the adjacent oxygen atoms have anti-bonding characters. At the Zn-O(2) site, however, the d orbitals of the Ti atom have bonding interactions with the oxygen atoms of the carboxylate groups. Thus, the binding energy is larger at the Zn-O(2) site than at the Zn-O(3) site.
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