fig6

From: Proton tunneling interfacial engineering enables selective CO₂ electroreduction on CoZn oxide nanoflowers

Proton tunneling interfacial engineering enables selective CO<sub>2</sub> electroreduction on CoZn oxide nanoflowers

Figure 6. (A) Disordered K⁺···OH^-···OC(O)^- in conventional KHCO₃: weak interactions, -1.1 eV. (B) Pure [EMIM]Cl: steric hindrance lowers binding to -0.73 eV, hindering direct proton transfer. (C) Linear [EMIM]-H···O-H···O-C(O)^- network in [EMIM]Cl/KHCO₃ hybrid: binding enhanced to -3.02 eV, highlighting water as proton-bridging mediator. (D) Adsorption of key [EMIM]-H···O-H··· complex on CoZn oxide nanoflower: binding energy -1.47 eV, confirming active species stabilization. (E) Reaction free energy diagram: thermodynamic favorability of CO production pathway validated. (F) AIMD snapshot (10 ps): transient linear H-bonding network between [EMIM]⁺ and ·CO₂^- mediated by water, evidencing the synergistic proton tunneling mechanism.