Theoretical Modeling of Stepwise Addition of H2 Molecules to Magnesium Clusters Mg18 and Mg17Ni

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

“…Ma et al have reported that adding Ti and Nb into M g 55 cluster enhances the stability and also improve the hydrogenation kinetics [38].Very recently, Samantaray et al have been able to synthesize NiMg alloy nanocomposites with up to 5.4 wt% hydrogenation capacity [40]. The issue of hydrogenation kinetics in M g 17 M clusters doped with different 3d transition metal atoms (M) have recently appeared in a series of DFT studies by Charkin and Maltsev [41,42,43,44]. They have confirmed Mg17Ni cluster to have the most favourable reaction kinetics in forming M g 17 M H 2 systems [41].…”

“…The issue of hydrogenation kinetics in M g 17 M clusters doped with different 3d transition metal atoms (M) have recently appeared in a series of DFT studies by Charkin and Maltsev [41,42,43,44]. They have confirmed Mg17Ni cluster to have the most favourable reaction kinetics in forming M g 17 M H 2 systems [41].…”

Density Functional Theory Modeling of Reactions of Addition of H2 Molecules to Magnesium Clusters Mg17M Doped with Atoms M of Transition 3d Elements

“…Transition states F and H correspond to activation barriers separating the local minima E , G , and I . The second (postsorption) stage between structures E , F , G , H , and I has been entitled , as a stage of “dopant cleaning from hydrogen atoms” in the structure I of which the dopant is liberated from Mg–H bonds and, if it remains at an open surface position in I , is potentially prepared to interact with a following molecule H 2 and to start the next cycle. The third stage between I and J corresponds to migration of H atoms from I to more distant surface sites at the “lower” hemisphere of the backbone (opposite to dopant).…”

“…The third stage between I and J corresponds to migration of H atoms from I to more distant surface sites at the “lower” hemisphere of the backbone (opposite to dopant). The last segment between J and K should be taken in account if the dopant is not retained at an open surface position in I and J , but in parallel with H atom displacements, shifts into the internal cavity of the cage and becomes sterically screened by neighboring surface Mg atoms (see refs and and the present section for more detail).…”

Accentuating the Competency of $3d$ Transition Metal Doped $Mg_4$ Clusters towards Molecular Hydrogen Adsorption: A DFT Study

“…In another study Cui et al have explored the hydrogen storage properties of a series of Mg-TM (TM=Ti, Nb, V, Co, Mo, Ni) nanocomposites and ranked the dehydro-genation performance as [42]. Charkin and Maltsev have recently studied the reaction kinetics for the hydrogenation of different 3d transition metal (M) doped M g 17 M clusters [43,44,45]. They have reported that Ni shows the most favourable reaction kinetics in the formation of M g 17 M H 2 systems [45].…”