Fig. 7: DFT calculation results. | Nature Communications

Fig. 7: DFT calculation results.

From: Atomically dispersed chromium coordinated with hydroxyl clusters enabling efficient hydrogen oxidation on ruthenium

Fig. 7

a DOS of O 2p for Ru–Cr1(OH)x (red) and Ru–Crm(OH)x (blue). The dashed vertical lines represent the position of O 2p-band center. b Bader charge analysis of O atoms for Ru–Cr1(OH)x and Ru–Crm(OH)x. The labeled number is the average Bader charge of O atoms. c Free energy for H adsorption on different models. Free energy diagrams (d) of the elementary processes of HOR on Ru–Cr1(OH)x (red) and Ru–Crm(OH)x (black) including atomic configurations of each states on Ru–Cr1(OH)x (e) and Ru–Crm(OH)x (f). Color: blue, Ru; yellow, Cr; red, O; white, H.

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