IISER MOHALI

Abstract: Computational chemistry using development of a suite of ab initio and density functional theoretic methods have been promising in designing and predicting functional materials. Two classes of materials, one with storage of hydrogen and another as effective anode materials for batteries will be discussed. Porous materials and two-dimensional materials have turned out to be the systems with a large potential for storage of hydrogen and battery materials respectively.

Promising candidates from the family of metal-organic frameworks will be highlighted as materials for hydrogen storage. In particular, recent results from our group of Sc- MOF and Mn II) MOF with high hydrogen storage possibility will be presented. Dehydrogenation of ammonia borane through metal complexes has been another active area where our contributions will be presented.

On the other hand, two-dimensional materials, MoS2, MoSe2, their alloys as well as MoS2-NbS2 lateral heterostructures and two-dimensional van der Waals Multilayer Heterostructure of graphene, BlueP and MoS2 which are shown to be efficient anode materials for lithium and sodium ion batteries.

Acknowledgements: The author acknowledges funding from J C Bose Fellowship grant of Department of Science and Technology, New Delhi and contributions to the students in the work to be presented.