Fig. 6: DFT calculations for the structural configuration and energetic reaction pathways. | Nature Communications

Fig. 6: DFT calculations for the structural configuration and energetic reaction pathways.

From: Single-atom Mo-tailored high-entropy-alloy ultrathin nanosheets with intrinsic tensile strain enhance electrocatalysis

Fig. 6

a The Bader charge simulation for Mo1-PtPdFeCoNi. The PDOSs of (b) Mo1-PdPtNiCuZn and c PdPtNiCuZn. d The TDOS of d-band in (a) strained Mo1-PdPtNiCuZn, (b) Mo1-PdPtNiCuZn, (c) PdPtNiCuZn, and (d) Pt/C models. e The adsorption energy comparison of CH3OH, CO2, and CO on Mo1-PdPtNiCuZn and PdPtNiCuZn. The reaction energy comparison of (f) CO pathway and (g, h) CO2 pathway for MOR electrocatalysis on Mo1-PdPtNiCuZn, PdPtNiCuZn, and Pt/C. i The ∆G of RDS on strained Mo1-PdPtNiCuZn, Mo1-PdPtNiCuZn, and PdPtNiCuZn.

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