Transition-Metal-Ethylene Complexes as High-Capacity Hydrogen-Storage Media

Abstract

From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to gravimetric storage capacity of ∼14 wt%. Dimerization, polymerizations and incorporation of the TM-ethylene complexes in nanoporous carbon materials have been also discussed. Our results are quite remarkable and open a new approach to high-capacity hydrogen storage materials discovery.

Al doped graphene: A promising material for hydrogen storage at room temperature

“…8 In addition, the highest H 2 storage capacity of 13 wt% in a fullerene cage with twelve Li atoms capped onto the pentagonal faces was calculated. 9 This system has average adsorption energy E b = -0.075 eV/H 2 .…”

“…[3][4][5][6][7][8][9] Thus, the storage of hydrogen molecules by carbon nanostructures is still an important issue and deserves more attention. For example, the potential of graphene as hydrogen storage materials through doping is investigated.…”

Effects of adatoms and physisorbed molecules on the physical properties of antimonene

“…E a , the physisorption energy of the molecule; h, the height of the molecule from the original atomic plane of substrate; d M-Sb , the minimum distance between the molecule and the substrate Sb atom. graphene [10,11]. A similar situation is expected to occur for the antimonene phases.…”

“…For example, while graphene is inert to H 2 molecules, each Ti or Li adatom adsorbed to graphene can hold 4-5 H 2 molecules providing an excellent high-capacity medium for hydrogen storage [10][11][12]. Similarly, the graphene nanoribbon attains half metallicity through the adsorption of Fe adatoms [13].…”

“…Here we consider the effect of single H, Li, B, C, N, O, Al, In, Si, P, Cl, Ti, As, and Sb adatoms, which were found to modify the properties of bare graphene [13][14][15], silicene [16,17], phosphorene [18], and MoS 2 [19] and give rise to diverse properties. In the past, physisorption of H 2 , O 2 , and H 2 O molecules has been of interest because of the oxidation-deoxidation process [20][21][22], possible hydrogen evaluation reaction [23], and hydrogen storage [10][11][12]. Owing to a large number atoms and molecules included in our study, we treated only the effects of adsorption of single (isolated) adatoms and physisorbed single molecules on the atomic structure and electronic properties of antimonene using a realistic method.…”