Computational Study of Organometallic Structures for Hydrogen Storage, Effects of Ligands
2009 ◽
Vol 5
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pp. 113-119
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Keyword(s):
Density functional theory calculations of hydrogen storage capacity for different organometallic structures have been carried out. Complexes involving Sc, Ti and V bound to C4H4, C5H5, C5F5 and B3N3H6 molecules have been considered, and all present a hydrogen storage capability limited by the 18-electron rule. In order to stabilize the complexes, which the 18-electron rule is not completed, additional ligands are considered, namely -H, -CH3, -NH2, -OH and -F. These ligands affect the H2-metal bond; particularly the back donation effect from the metal atom to the * antibonding state of H2 and then its H2 storage capacity.
2020 ◽
Vol 45
(18)
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pp. 10797-10805
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2020 ◽
Vol 45
(11)
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pp. 6745-6756
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2012 ◽
Vol 472-475
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pp. 1787-1791
2011 ◽
Vol 55
(3)
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pp. 519-526
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2011 ◽
Vol 36
(1)
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pp. 606-615
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2019 ◽
Vol 6
(12)
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pp. 3482-3492
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