Study of the hydrogen absorption behaviour of a “number-sensitive” Mg atom: ultra-high hydrogen storage in MgH<sub><i>n</i></sub> (<i>n</i> = 1–20) clusters
Ben‐Chao Zhu, Guang‐Hui Liu, Ping‐Ji Deng, Chunjing Liu, Yan-Hua Liao, Lu Zeng, Jun Zhao
Abstract
A DFT study of MgH n ( n = 1–20) clusters shows that a single Mg atom exhibits a magical ability of "odd–even recognition" of the attraction of H atoms, and MgH 7 and MgH 12 clusters have an impressive storage capacity of 22.69 wt% and 33.47 wt%.
Topics & Concepts
Hydrogen storageAtom (system on chip)Hydrogen atomHydrogenAbsorption (acoustics)Materials scienceAttractionCrystallographyAtomic physicsChemistryPhysicsComputer scienceOrganic chemistryEmbedded systemAlkylPhilosophyComposite materialLinguisticsHydrogen Storage and MaterialsAdvanced Chemical Physics StudiesAmmonia Synthesis and Nitrogen Reduction