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dc.contributor.author
강선우
dc.date.accessioned
2019-08-28T07:41:16Z
dc.date.available
2019-08-28T07:41:16Z
dc.date.issued
2013-01-28
dc.identifier.issn
1463-9076
dc.identifier.uri
https://repository.kisti.re.kr/handle/10580/14120
dc.description.abstract
The enhancement of hydrogen storage in complexes of magnesium alanate ([Mg(AlH4)2]n
where
n = 2, 3) and their anions was investigated using the B3LYP/6-311++G** method. Hydrogen atoms were
chemically absorbed on [Mg(AlH4)2]n
(n = 2, 3) with binding energies of 83 to 1.23 kcal mol 1. It
was determined that a maximum of two hydrogen atoms can be absorbed on [Mg(AlH4)2]n (n = 2, 3) complexes at 10.51 and 10.21 wt%, respectively. Natural bond order analysis revealed that, in the
absence of hydrogen, the excess electron population lies predominantly along the sigma bonds
between Mg2+ atoms, while, upon absorption of the hydrogen atoms, the excess electron population lies on the absorbed hydrogen atoms. The vertical detachment energy showed that the excess electron
is strongly bound to [Mg(AlH4)2]n (n = 2, 3) complexes with energies of 78 to 153 kcal mol 1. It can be seen from the stabilization energy values that the stability of hydrogen-absorbed complexes with excess electrons was significantly enhanced.
dc.language
eng
dc.relation.ispartofseries
Physical chemistry chemical physics : PCCP
dc.title
Enhancement of the hydrogen storage capacity of Mg(AlH4)2 by excess electrons: a DFT study
dc.identifier.doi
10.1039/C2CP43297H
dc.subject.keyword
hydrogenstorage
dc.subject.keyword
DFT
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7. KISTI 연구성과 > 학술지 발표논문
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