QSCP 2022 – 25th International Workshop on Quantum Systems in Chemistry, Physics and Biology

Presentation by Hristo Rasheev

DFT prospects of the electrochemical activity of a novel redox-active MOF

Hristo Rasheev *, A. Seremak, Radostina Stoyanova *, Alia Tadjer *

Abstract: Currently, the major source of energy for humanity’s needs is the combustion of fossil fuels, which is responsible for pumping huge amounts of carbon dioxide into the atmosphere. Therefore, a transition to other energy sources is definitively necessary. Excluding nuclear energy, the alternative energy sources, i.e. renewables, are intermittent and require energy storage equipment, mostly in the form of batteries. Battery materials with large energy density are also needed for the countless portable electronic devices. The components that have the greatest impact on the properties of batteries are the electrode materials but the currently used electrodes are also related to pollution issues. In order to mitigate the negative effects on ecology, more efficient and environmentally friendly battery technologies are required. A very promising alternative to the prevalent inorganic transition metal oxides as electrodes are organic materials.
We present a newly designed metal-organic framework (MOF) consisting of Ni(II)-nodes and dicyanobenzoquinone linkers. The MOF was computationally studied for Li-, Na- and Mg- uptake using the periodic DFT code VASP. The non-empirical PBE approximation for the exchange and the correlation energy was applied together with the PAW method. The changes the MOF undergoes during metal insertion, including structural modifications and charge transfer, were quantified. The electrochemical potential profiles of the lithiated, sodiated and magnesiated species were estimated and discussed. The calculated theoretical capacities and energy densities imply that the MOF has great potential for application as an electrode material for all tested metals.

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

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