Interaction of molecular hydrogen with Ni doped ethylene and acetylene complex

Computational investigation of hydrogen storage on scandium–acetylene system

“…It may be because that the dimers have two C-based ligands around the Sc, which reducing the coordination abilities of the metal towards the H 2 molecules. The hydrogen storage capacities of C 2 H 2 Ti and C 2 H 2 Ni were substantially reduced by 46.23% and 24.01% due to dimerization [32,34]. Comparing with these systems, capacities of C 2 H 2 Sc complexes are decreased by14.63%.…”

“…Previously, computational investigations of hydrogen adsorptions on C 2 H 2 M (M]Li, Ti, Ni) [32e34] have been reported. C 2 H 2 Li complex was not suitable for ideal hydrogen storage even at a very low temperature (50 K) [33]; C 2 H 2 Ni could only adsorb maximum of two H 2 molecules with average binding energy of 1.18 eV/H 2 , then the molecules were remained strongly bound to the organometallic complex even at 600 K [34]; Both Tieh 2 e(C 2 H 2 ) and HC^CeTiH could adsorb six H 2 molecules below temperatures 315 K and 275 K, respectively [32]. Unfortunately, dimers could form in case of C 2 H 2 Ti and C 2 H 2 Ni complexes [32,34], and the hydrogen storage capacities were substantially reduced from 14.06 wt% to 7.56 wt% and from 4.54 wt% to 3.45 wt%, respectively.…”

Computational investigation of hydrogen adsorption/desorption on Zr–η 2 –(C 2 H 2 ) and its ion

“…Given the C = C bond is a derivative of C 60 , Durgun [11,12] predicted the hydrogen storage capacities of transition-metal-ethylene complexes and shown that Ti 2 -C 2 H 4 absorbed up to ten hydrogen molecules with the average binding energy of 0.45 eV/H 2 . Under this guidance, numerous studies on hydrogen uptake capacities of organometallic compounds (TM-C 2 H 4 [13][14][15][16][17][18][19] and TM-C n H n , TM stands for first transition metals; n refers to 1 [20], 2 [21][22][23][24], 3 [25][26][27], 4 [28][29][30], 5 [13,[28][29][30][31], 6 [29,32,33], 8 [30]) were carried out theoretically to search for ideal hydrogen storage media. On the experimental side, possibilities of storing hydrogen on Ti-C 2 H 4 complex (12 wt%) [34,35] and Ti-C 6 H 6 complex (6 wt%) [36] have been obtained, respectively.…”

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.…”