Fig. 5: Identification of dsite effect-induced structure and coordination environment in Cu SACs. | Nature Communications

Fig. 5: Identification of dsite effect-induced structure and coordination environment in Cu SACs.

From: Tuning binding strength between single metal atoms and supports enhances electrochemical CO2 methanation

Fig. 5

a Optimized atomic CuN4 structure (upper: top view; lower: side view) for 1Cu, 2Cu, 4Cu and 8Cu SACs with dsite of 1.68, 1.3, 0.85 and 0.66 nm, respectively. blue, brown, and silver-grey balls represent Cu, C, and N atoms, respectively. b Correlation of dsite (left) and Cu−N bond length (right) with different Cu SACs. c Relationship between the height difference (∆h) of the distorted graphene layer (see bottom part in (a)) and different Cu SACs. d Partial density of states (PDOS) projected onto Cu 3dx²−y² orbitals. e Free energy profile for the CO2-to-CH4 pathway at the active CuN4 site. Inset: Adsorption energy of *CO. ∆E: Free energy change for protonation of *OCH3 to *O + CH4 on the CuN4 site. f Charge density difference with 2D cross-sectional view (red/blue regions: electron accumulation/depletion) of ss-engineered 8Cu (ss-8Cu) interface structures. g Free energy plot of the potential-determining step (PDS) for CO2-to-CH4 on Cu SACs (yellow bars) and ss-engineered Cu SACs (blue bars), ss: Secondary support. Models incorporating ss are presented in Supplementary Fig. S52a. Source data are provided as a Source data file.

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