Destabilization of Mg–H bonding through nano-interfacial confinement by unsaturated carbon for hydrogen desorption from MgH2

Abstract

We propose a new mechanism for destabilizing Mg–H bonding by means of a combination of the size effect and MgH₂–carbon scaffold interfacial bonding, and experimentally realize low temperature hydrogen release starting from 50 °C using an MgH₂@CMK-3 nanoconfinement system (37.5 wt% MgH₂ loading amount). Based on computational calculations, it is found that the charge transfer from MgH₂ to the carbon scaffold plays a critical role in the significant reduction of thermodynamics of MgH₂ dehydrogenation. Our results suggest how to explore an alternative route for the enhancement of nano-interfacial confinement to destabilize the Mg–H hydrogen storage system.