Theoretical study of structure stability, vibrational frequencies, and electronic properties of hydrogen storage in titanium–ethylene complex

Improved H2 uptake capacity of transition metal doped benzene by boron substitution

“…Hydrogen storage on several small organometallic complexes have been tested. Hydrogen storage on transition metal-acetylene [5][6][7][8][9] and transition metal-ethylene organometallic complexes 8,[10][11][12][13][14][15][16][17][18][19][20] has been studied thoroughly. Wadnerkar et al have compared the hydrogen uptake capacity and equilibrium isotope effect from theory and experiment for the Ti:C 2 H 4 organometallic complex.…”

Computational Study of Silica-Supported Transition Metal Fragments for Kubas-type Hydrogen Storage

“…Systems where metals have been included to promote Kubas interaction have been studied both computationally and experimentally and include boron-doped graphene sheets, − nanotubes, , and fullerenes decorated with metal atoms, − ethylene with a titanium atom bound to it, − metal organic frameworks with open metal sites, − polymers decorated with metals, metals bound to the functional groups of hydrocarbons, ,, and boranes substituted with metals . It has been found that the hydrogen may bind to the metal initially as a hydride ,, or molecularly. , When the hydrogen binds to a transition metal in a molecular fashion, it tends to do so with a lengthening of the H−H bond, and the bonding mode can be explained using a Kubas model. ,− This is not always the case for other metals. , …”

“…This is similar to the synergic bonding described by the Dewar-Chatt-Duncanson model for the interaction of, for example, CO with transition metals. 11,12 Systems where metals have been included to promote Kubas interaction have been studied both computationally and experimentally and include boron-doped graphene sheets, [13][14][15] nanotubes, 16,17 and fullerenes decorated with metal atoms, [18][19][20] ethylene with a titanium atom bound to it, [21][22][23] metal organic frameworks with open metal sites, [24][25][26] polymers decorated with metals, 27 metals bound to the functional groups of hydrocarbons, 22,28,29 and boranes substituted with metals. 30 It has been found that the hydrogen may bind to the metal initially as a hydride 21,23,29 or molecularly.…”

Closoborate-transition metal complexes for hydrogen storage

“…[1][2][3][4] Several small organometallic complexes have been considered earlier from hydrogen point of view. It includes transition metal (TM)-acetylene, [5][6][7][8][9] TM-ethylene, 8,[10][11][12][13][14][15][16][17][18][19][20] TM-C n H n rings and TM-C n H m complexes. [21][22][23][24][25][26][27][28][29][30] There are several investigations on large inorganic structures as well for hydrogen storage in the form of hydrides.…”