CoCu-based catalysts are widely used in CO_x hydrogenation reactions to produce higher alcohols due to the C–C coupling ability of Co and the ability of Cu to produce alcohols. This work describes the role of easily happened CO₂ dissociation on the CoCu surface during the reaction, using different silica support to tune the metal–support interaction, and reaches different selectivity to ethanol. CoCu supported on mesoporous silica MCM-41 shows ethanol selectivity as high as 85.3%, and the ethanol space-time yield (STY) is 0.229 mmol/(g_metal∙h), however, poor selectivity to ethanol as low as 28.8% is observed on CoCu supported on amorphous silica. The different selectivity is due to the different intensities of CO₂ dissociation on the catalysts. The adsorbed O* produced via CO₂ dissociation can occupy the cobalt hollow sites on CoCu surfaces, which are also the adsorption sites of C₁ intermediates for further C–C coupling.

Noble metal alloys are one of the most commonly used heterogeneous catalysts. During many reactions, the surface composition and oxidation states of the noble metal alloy particles have been reported to be dynamic. This paper describes a density functional theory study to explore the initial oxidation stages of the Pt-based surfaces, which are widely-used catalysts in various clean energy conversion processes. By applying a genetic algorithm based global optimization, we identified new surface phases at relatively high O coverages, 1 ML and 3/2 ML, on Pt and Pt alloy (111) surfaces. The existence of O transforms the metallic surfaces, creating oxide skins with different morphology and composition. Metals with higher reducibility are pulled out to the outmost surface, to bind with O atoms. The lattice constant affects the binding strength of O atoms over certain oxide skins. Moreover, the strain effect plays a crucial role in the formation of oxide overlayers.