WATOC 2020: 12-th Triennial Congress of the World Association of Theoretical and Computational Chemists

Presentation by Hristo Rasheev

Novel redox-active MOF promising excellent electrochemical properties for Li-, Na- and Mg-storage

Hristo Rasheev *, Agnieszka Seremak, Radostina Stoyanova *, Alia Tadjer *

Abstract: The progress in battery technologies draws generous attention of both experimentalists and theorists due to their diverse applications in the ever-growing number and variety of portable devices we are using in our everyday life. Moreover, the energy obtained by renewable sources is inconsistent and has to be stored, redistributed, and used on demand. The same is true for the excess energy obtained in power plants in periods of reduced consumption. In this regard, the efficiency of existing batteries has to be enhanced. An avenue in this direction is the development of new electrode materials providing higher capacity and energy density. New materials can also work with charge carriers of elements like sodium and magnesium which are more abundant and less toxic than the universally used lithium, thus having lower environmental impact and more cost-effective.
Here, we present a DFT study on a novel 3D metal-organic framework (MOF) testing its ability to act as an electrode material in Li-, Na- and Mg-ion batteries. The MOF consists of Ni(II)-nodes and functionalized benzoquinone linkers. Each metal is introduced in a stepwise manner in the MOF until its capacity limit is reached. The electrochemical potential profiles for each charge carrier are obtained and discussed. The structural modifications and the charge re-distribution are described and
analyzed. The calculated theoretical capacities (1065, 710 and 533 mA.h.g -1 for Li, Na, and Mg, respectively) and energy densities of the MOF bear a striking promise for application as a hybrid organic-inorganic electrode material in rechargeable batteries.

The authors from CARiM’s Research Team are noted with *

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