Fig. 2: DFT calculations. | Nature Communications

Fig. 2: DFT calculations.

From: Interfacial water regulation on Ru single atoms doped Co3O4 toward efficient electrochemical hydrogenation of quinoxaline

Fig. 2: DFT calculations.

a Charge density analyses of RuSA/Co3O4 and Co3O4. Interfacial H2O orientation simulated by AIMD simulations of b RuSA/Co3O4, c Co3O4. d, e The statistical H and O distribution distance in the z-direction of the adsorbed H2O molecules at the interface. f DFT calculation for the energy barriers of H2O dissociation process on the RuSA/Co3O4 and Co3O4. Blue: Co atoms, Red: O atoms, White: H atoms; green: Pd atoms. Source data are provided as a Source Data File.

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