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A dual-functional guide-and-tractor strategy for engineering zinc oxide-silver heterostructures toward efficient CO2 electroreduction
Hongyu Chen, Yitong Yin, Zengxuan Chen, Sen Liu, Linxing Shi, Siyuan Liu, Zhaojie Wang*, Xiaoqing Lu*
https://doi.org/10.1016/j.cjsc.2026.101083
Dual-functional strategy; Built-in electric field; Dual-site bridging adsorption; Work function; CO2 electroreduction
ABSTRACT
ZnO, with its polar wurtzite structure enabling favorable CO2 adsorption, emerges as a promising candidate for electrocatalytic CO2 reduction. However, its fully occupied 3d10 configuration inherently limits electron transfer and CO2 activation. Herein, we develop a synergistic dual-functional strategy by constructing ZnO-Ag heterostructures, where silver serves as a crystal "guide" to refine grain structure, and as an electronic "tractor" to induce local electron redistribution. The interplay of two functions creates a unique interfacial environment that synergistically promotes CO2 activation and conversion. The optimized Zn100Ag5 heterostructure demonstrates exceptional CO2 reduction performance, achieving a CO Faradaic efficiency of 93.8% with a high partial current density of 29.5 mA cm-2. Through combined experimental and theoretical analyses, we reveal that the built-in electric field (BIEF) arising from work function differences drives spontaneous electron transfer from Ag to Zn sites, significantly reducing the *COOH formation energy barrier and stabilizing *COOH adsorption. More critically, the interfacial charge equilibrium creates unique dual adsorption sites that simultaneously stabilize both C and O atoms of *COOH intermediates, as evidenced by pCOHP analysis showing stronger bonding interactions compared to single-component systems. In-situ Raman spectroscopy directly detects *COOH intermediates, experimentally confirming the enhanced adsorption and dual-atom stabilization mechanism. This work provides a rational design concept for developing efficient heterostructured electrocatalysts through precise electric field engineering and interfacial charge manipulation, offering a practical strategy for enhancing CO2 conversion via intermediate stabilization.
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