Figure 4: Density functional theory calculations. | Nature Communications

Figure 4: Density functional theory calculations.

From: Local atomic structure modulations activate metal oxide as electrocatalyst for hydrogen evolution in acidic water

Figure 4

Top views of the optimized configuration of monoclinic WO3(001) (a) and WO2.9(010) surface (b), in which the box indicates the new characteristic configuration possessed by WO2.9 relative to WO3. Blue balls represent W atom, red for O and pink for the surface terminal O. This notation is used throughout this work. (c) Calculated free energy diagram of HER at the equilibrium potential (U=USHE) for a series of active sites on WO3(001) and WO2.9(010).

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