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Saeid Yeganegi

Saeid Yeganegi

Academic rank: Professor
ORCID: 0000-0003-0603-479X
Education: PhD.
ScopusId: 9274963900
HIndex: 0/00
Faculty: Faculty of Chemistry
Address: Dept. of Physical Chemistry, Faculty of Chemistry, University of Mazandaran
Phone: 011-3530-2380

Research

Title
Ab initio study of hydrogen adsorption on Zn2(NDC)2(diPyTz) metal-organic framework decorated with alkali and alkaline earth metal cations
Type
JournalPaper
Keywords
Metal-organic frameworks, Lithium decoration, Hydrogen adsorption, Binding energy
Year
2014
Journal International Journal of Hydrogen Energy
DOI
Researchers Saeid Yeganegi ، Vahid Sokhanvaran

Abstract

We have studied effect of alkali and alkaline earth metal cations (Liþ, Naþ, Kþ, Be2þ, Mg2þ) decoration on hydrogen adsorption of the organic linker of Zn2(NDC)2(diPyTz) by employing three cluster models: diPyTz:mLiþ (m ¼ 1e4), diPyTz:mLiþ:nH2 (m ¼ 0,1,2 and n ¼ 1e5) and diPyTz:1Mþ:1H2 (Mþ ¼ Naþ, Kþ, Be2þ, Mg2þ) complexes, using density functional theory (DFT) and second-order MollerePlesset perturbation theory (MP2). The calculated binding energies show that decoration of the organic linker with alkali and alkaline earth metal cations enhanced H2 interaction with diPyTz when compared with the pristine diPyTz. The atomic charges were derived by Mulliken, ChelpG and ESP methods. Finally, the atoms in molecules theory (AIM) were also applied to get more insight into the nature of the interaction of diPyTz and Liþ. Results of AIM analysis show that NeLiþ bond in diPyTz organic linker's complex appears as shared electron interaction.