A quantum study of dihydrogen binding to the lithium alkoxide doped covalent organic framework-105

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Author list: Ariyageadsakul P., Kritayakornupong C.

Publisher: The Japan Society of Vacuum and Surface Science

Publication year: 2012

Volume number: 10

Start page: 203

End page: 206

Number of pages: 4

ISSN: 1348-0391

eISSN: 1348-0391

URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84861901645&doi=10.1380%2fejssnt.2012.203&partnerID=40&md5=8db242d715f22f9c894bd03c76f1d330

Languages: English-Great Britain (EN-GB)

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Abstract

The adsorption properties of multiple hydrogen molecules (1-5 molecules) bound with the COF-OLi structure were predicted by the B3LYP/6-311G(d,p) and ONIOM(B3LYP/6-311G(d,p):AM1) methods. The MP2/6- 311G(d,p) method in conjunction with basis set superposition error (BSSE) was also employed for evaluating adsorption energies of the (H2)n-COF-OLi complexes (n = 1-5). It was found that the ONIOM(B3LYP/6- 311G(d,p):AM1) level of theory appropriates to characterize hydrogen adsorptions on the COF-OLi structure. The adsorption energy of the H2-COF-OLi complex obtained from the MP2/6-311G(d,p) method including BSSE correction is ?2:51 kcal/mol, while corresponding energy of ?4:27 kcal/mol was evaluated for two molecules of hydrogen. In the case of three hydrogen molecules, the adsorption energy of ?5:61 kcal/mol is obtained, which is weaker than that of ?6:37 kcal/mol calculated from the (4H 2)-COF-COF-OLi complex. Finally, the strongest adsorption energy of ?7:12 kcal/mol was predicted for five hydrogen molecules. ฉ 2012 The Surface Science Society of Japan.

Keywords

Covalent Organic Framework, Lithium Alkoxide, ONIOM