Fig. 6: DFT calculations. | Nature Communications

Fig. 6: DFT calculations.

From: Lattice oxygen-mediated electron tuning promotes electrochemical hydrogenation of acetonitrile on copper catalysts

Fig. 6

a Bader charge of the B-OD-Cu surface. b The RMSD and the tracking of Cu-O bond and Cu-Cu bond length changes at 300 K in the AIMD simulations. c ELF maps of B-OD-Cu and Cu(111), respectively. d COHP maps of Cu-Cu bonds and Cu-O bonds in B-OD-Cu. e The adsorption energies (ΔEads/eV) of AN, EA, and H2O on Cu(111), A-OD-Cu, B-OD-Cu, and CuO(111), with oxygen contents corresponding to 0, 5.8%, 11%, and 50%, respectively. f Potential energy diagram of all possible pathways and corresponding geometric structures for the generation of EA by AN electroreduction on the B-OD-Cu surface at 0 V (vs RHE).

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