Density Functional Theory Calculation Of 9,10-Anthraquinone Molecules

With the increasing climate anomalies,increased haze,soil and water pollution,and so on,more and more countries are paying attention to to wind,solar,tidal energy and other renewable clean energy.Flow batteries,as a kind of large-scale energy storage devices have a promising future.The anthraquinone derivatives studied in this paper are a kind of new electrode materials for the flow battery,which avoid the use of precious metals.It not only has good electrochemical activities but also can be synthesized simplely.The redox potentials were calculated by M05-2X/6-31G*,SMD and IEFPCM.The transfermation to the hydrogen standard electrode potential equation was established from the linear fitting for calculated and experimental values by eleven quinone molecules in this work.Then the potential of nine 9,10-anthraquinone derivatives with-OH,-SH,-NH₂ as the main substituents were calculated.The calculated results show that these nine anthraquinone derivatives were suitable as the negative electrode electrolyte for the flow cell.Good dissolution property is the important property for electrode materials.Three molecules were selected according to the calculation of nine 9,10-anthraquinone derivatives'potential.Based on the thermochemical cycle,the solubility of the molecular crystals is considered to be affected by the sublimation heat and solvation energy.Berland-Hyldgaard,riple zeta numerical plus polarization and conserved pseudopotential were used to caculate the sublimation heat and M05-2X/6-31G*,SMD,IEFPCM were used to caculate the solvated energy.It can be concluded that in the same substitution position,the solubility of-OH substitution is greater than-SH or-NH₂ substitution.The-OH substitution derivatives are more suitable to act as the negative active material of flow batteries.Two kinds of 9,10-anthraquinone derivatives substituted by-OH were selected to study the electrochemical properties based on the calculated redox potential and solubility.These molecules showed good electrochemical reversibility and low redox potential during the experiments.The diffusion coefficients and the reaction rate constants are in the order of 10^-6 and 10^-3,respectively.The experimental results show that the-OH anthraquinone molecules do have the capacity to be the negative electrode electrolyte in flow batteries.In this paper,the theory and experiment were combined to guide the selection of negative active materials of the flow battery.It is helpful for selecting the electrode materials both quickly and accurately from a large number of quinone compounds and it can make the experiment more targeted.