Fig. 4: DFT calculations of Pt–Ru/RuO2. | Nature Communications

Fig. 4: DFT calculations of Pt–Ru/RuO2.

From: Facilitating alkaline hydrogen evolution reaction on the hetero-interfaced Ru/RuO2 through Pt single atoms doping

Fig. 4

a The top and side views of charge density difference on Pt–Ru/RuO2 heterostructure model, blue and yellow areas represent the electron-accumulated region and the electron-depleted region, respectively. b The PDOS spectra and corresponding d-band centers of Pt–Ru/RuO2 and Ru/RuO2 models. The (c) H2O* adsorption energy and (d) H* adsorption free energy values for Pt, Ru and RuO2 sites in Pt–Ru/RuO2.

Back to article page