Computational screening of electrochemical properties of biological quinones for use in RFB technology

Bidragets oversatte titel: Computational screening af elektrokemiske egenskaber af biologiske quinoner til anvendelse i RFB teknologi

Sebastian Birkedal Kristensen, Tanja van Mourik (Medlem af forfattergruppering), Tobias Bruun Pedersen (Medlem af forfattergruppering), Jens Laurids Sørensen (Medlem af forfattergruppering), Jens Muff (Medlem af forfattergruppering)

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Computational screening of electrochemical properties of biological quinones for use in RFB technology.

Quinones have recently become of interest in the search of efficient organic electrolytes for redox flow batteries. Nearly all published studies concern themselves only with synthetic forms of these, which are often derived from waste products from the oil processing industry [1], [2].
To develop a sustainable technology that matches the green image of renewable energy production and the need of the storage to meet grid demands, we propose using natural quinones for this application. Quinones are present in various biological sources, and are found to act as natural electron transfer agents, e.g. as pigments in fungi or antibacterial agents in bacteria [3]–[5]. The results we present in the IFBF 2019 concern a screening of biological quinones and an investigation of redox potentials and solvation energies conducted using computational chemistry[6], [7].
The screening process was started in Antibase, where 990 different quinones of various biological sources were identified. These compounds were compiled in a database, containing names, ID numbers from the Antibase, source of origin and molar mass. For the screening Gaussian 09 was used, applying the PBE functional and 6-31G** basis set.
The PBE functional and 6-31G** basis set was found useful because of favourable computational costs and when compared with functionals that are more computational costly, the PBE 6-31G** combination provided similar results, only varying slightly.
A calibration curve containing 6 sets of experimental standard reduction potentials and calculated energies ,( 퐸표= −(푛퐹)−1Δ퐻푓+푏, [8] ) with a R2=0.9827 was obtained and used for estimating the reduction potentials in the screening process of the 990 biological quinones. The screening provided a distribution of reduction potentials of the biological quinones varying from -1.5V to 2.0V. This is useful for further development of an all quinone flow battery, as the overall cell potential may exceed 2V, if the extremes were used as anolytes and catholytes. Also, the study revealed the theoretical solvation energy for each quinone, which indicates the solubility in aqueous solution. This was found by calculating the total energy for the oxidized form of the quinones both in gaseous phase (퐺푔표) and solvated (퐺푠표), using an implicit solvation model. The Δ퐺푠표푙표 was calculated by subtracting the two energies, Δ퐺푠표푙표=퐺푠표−퐺푔표. The screening showed distribution of solubilities that differentiated based on side groups and sizes of the molecules, both with molecules that show tendencies of good solubilities and molecules that do not.

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[5] S. A. S. Mapari, K. F. Nielsen, T. O. Larsen, J. C. Frisvad, A. S. Meyer, and U. Thrane, “Exploring fungal biodiversity for the production of water-soluble pigments as potential natural food colorants,” Curr. Opin. Biotechnol., vol. 16, no. 2, pp. 231–238, 2005.
[6] S. Er, C. Suh, M. P. Marshak, and A. Aspuru-Guzik, “Computational design of molecules for an all-quinone redox flow battery,” Chem. Sci., vol. 6, no. 2, pp. 885–893, 2015.
[7] J. R. Tobias Johnsson Wass, E. Ahlberg, I. Panas, and D. J. Schiffrin, “Quantum chemical modeling of the reduction of quinones,” J. Phys. Chem. A, vol. 110, no. 5, pp. 2005–2020, 2006.
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Bidragets oversatte titelComputational screening af elektrokemiske egenskaber af biologiske quinoner til anvendelse i RFB teknologi
Publikationsdato10 jul. 2019
Antal sider1
StatusUdgivet - 10 jul. 2019
BegivenhedThe International Flow Battery Forum - Centre de Congres de Lyon, Lyon, Frankrig
Varighed: 9 jul. 201911 jul. 2019
Konferencens nummer: 10


KonferenceThe International Flow Battery Forum
LokationCentre de Congres de Lyon


  • quinoner

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