Exploring the Kubas Interaction in Transition Metal Hydrides for Hydrogen Storage Applications Using Computational Methods

  • James Hales

Student thesis: Phd


This PhD thesis reports computational investigations of the binding of dihydrogen to a selection of transition metal hydrides to determine and quantify the interaction between the dihydrogen and substrate. The work has been performed using Density Functional Theory. The impetus for these studies came from materials developed by the Antonelli group who have shown that the materials MH3 (M= Ti, V, and Cr) can bind dihydrogen in such quantities that is practical for implementation into a vehicular energy system. An exploration of these materials showed that they can all, to varying degrees, undergo the Kubas interaction, confirming the experimental interpretation of the binding. More recently the novel material KMH-1 (Kubas manganese hydride) was developed by the Antonelli group showing even greater promise as a storage solution for hydrogen. Computational techniques were used to confirm the nature of the material, suggesting a manganese oxidation state of around +1.2, as well as Kubas binding of the H2. Further mechanistic study was carried out concerning this material to find potential reaction routes for its production from the precursor material bistrimethylsilylmethyl manganese (II). An extension of study on the KMH-1 material was performed to include the other transition metals from Ti to Zn to investigate their potential hydrogen storage properties.
Date of Award31 Dec 2020
Original languageEnglish
Awarding Institution
  • The University of Manchester
SupervisorNeil Burton (Supervisor) & Nikolas Kaltsoyannis (Supervisor)


  • manganese hydride
  • hydrogen
  • transition metal hydride
  • Kubas
  • density functional theory
  • computational chemistry
  • hydrogen storage
  • dft

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