Engineering atomic-scale interfaces for selective CO₂ hydrogenation to ethanol

Abstract

Selective CO₂ hydrogenation to ethanol is fundamentally challenged by the difficulty of coordinating CO₂ activation, hydrogenation, and asymmetric C–C coupling within a single catalytic system. Typical catalytic sites guided by previous strategies, including atomically dispersed sites and conventional interfacial sites, suffer from inherent limitations such as low site density and poor functional differentiation versus inadequate structural precision and stability, respectively. To address this, we propose atomic-scale interface engineering to construct chemically differentiated, spatially adjacent and kinetically matched sites that selectively stabilize and couple C1 intermediates. Realizing this concept will require coordinated control over site density, adsorption strength, and hydrogenation kinetics, together with the establishment of robust relationships among catalyst structure, reaction intermediates, and kinetics through integrated operando characterization, density functional theory calculations, and machine learning assisted screening. Such a framework could provide a rational basis for simultaneously improving CO₂ conversion, ethanol selectivity, and catalyst stability, and ultimately facilitate the development of practical catalytic systems for CO₂ conversion to ethanol.

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Higher Education Press 2026

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