Fig. 1: DFT calculations for acetylene reduction on a series of CuAu alloys using different hydrogenation routes. | Nature Communications

Fig. 1: DFT calculations for acetylene reduction on a series of CuAu alloys using different hydrogenation routes.

From: Catalyst alloying enables control over the electrochemical hydrogen transfer route

Fig. 1

a Activation energy barriers for the conversion of C2H2* to C2H3* (left) and *C2H3 to *C2H4 (right) via the ER and LH mechanisms at −0.5 V vs RHE. b Comparison of the activation barriers for the LH mechanism converting *C2H3 to *C2H4 with the Tafel steps for *H-*H coupling on Au3Cu, AuCu3, and Cu at −0.5 V vs RHE. c Adsorption configurations of *CHCH adsorbed onto a Au, Au3Cu, AuCu3 and Cu slab. The yellow color represents Au atoms, and the red color represents Cu atoms. d Adsorption configurations of *CHCH2 adsorbed onto a Au, Au3Cu, AuCu3 and Cu slab. The yellow color represents Au atoms, and the red color represents Cu atoms.

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