Fig. 4: Density-functional theory (DFT) calculations and molecular dynamics (MD) simulations. | Nature Communications

Fig. 4: Density-functional theory (DFT) calculations and molecular dynamics (MD) simulations.

From: A tungsten polyoxometalate mediated aqueous redox flow battery with high open-circuit voltage up to 2 V

Fig. 4

a Structure and the subunit of 4e− reduced PW12. b Surface area in each electron static potential (ESP) range on the 0e− PW12 and 4e− PW12 surface. c snapshot of a representative 3D-periodic simulation box for 4e− PW12 in MD simulations (water molecules were removed). d POM-H3O+ Radial Distribution Functions (RDFs) calculated from classical MD simulations using the center of mass of each PW12 as reference.

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