Fig. 3: MD simulation for EGOR and OER. | Nature Communications

Fig. 3: MD simulation for EGOR and OER.

From: Stable Ni(II) sites in Prussian blue analogue for selective, ampere-level ethylene glycol electrooxidation

Fig. 3

a MD simulation: final simulated snapshot of system a with EG and b without EG after 2 ns. The mass density distribution along the Z axis of c OH- and d H2O and EG and on K2Ni[Fe (CN)6] surface in the system with/without EG. e The H-bond number on K2Ni[Fe (CN)6] surface of the EG and water system, inserted schematic for counting the number of hydrogen bonds. f The average number of hydrogen bonds formed by each molecule on K2Ni[Fe(CN)6] surface of the EG system, inserted schematic diagram of hydrogen bonds formed by EG molecules as well as water molecules. Source data are provided as a Source Data file. The MD simulations are provided as a Supplementary Data file.

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