RESEARCH ON THE MECHANISM OF CO2 METHANATION CATALYZED BY Ni/ZrO2

Abstract

Abstract: The methanation of CO₂ exhibits significant positive implications in multiple dimensions, including environmental protection, energy utilization and economic benefit enhancement. However, the intermediate species in the CO₂ methanation process of ZrO₂-supported Ni catalyst are not clear, which hinders the development of new high efficient catalysts. The adsorption and activation mechanisms of CO₂ at the Ni/ZrO₂ surface and the elementary reactions of the CO₂ methanation process were studied by first-principles calculation, the roles of Ni, ZrO₂ and their interface in the process of CO₂ hydrogenation were clarified, and specific reaction paths in the process of CO₂ methanation were proposed. This laid a solid foundation for the further development of efficient catalysts.

Key words: Ni/ZrO₂ catalyst, methanation, carbon dioxide utilization, first-principles calculations

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RESEARCH ON THE MECHANISM OF CO₂ METHANATION CATALYZED BY Ni/ZrO₂

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