Fig. 8: DFT calculations of CO hydrogenation reaction. | Nature Communications

Fig. 8: DFT calculations of CO hydrogenation reaction.

From: The active sites of Cu–ZnO catalysts for water gas shift and CO hydrogenation reactions

Fig. 8

a Calculated activation energy for CuZn alloy formation of ZnO on various Cu surfaces and b calculated energy profiles of CO hydrogenation into methanol by ZnCu(211) and ZnCu(611) alloys. Insets show the optimized surface structures of ZnCu(211) and ZnCu(611) alloys. The reddish-orange and purple spheres represent Cu and Zn atoms, respectively.

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