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Gas-solid interfacial phenomena play an important role in multiphase process in atmospheric chemistry,mineral aerosols have desirable interfacial reactivity on carbonation of kaolinite.In addition,carbonation of kaolinite may play a role in carbon dioxide capture.The mechanisms responsible for this reaction are not well-known.In this work,we study the carbonation of kaolinite cluster models without water and with one water molecule at atomistic scale.Density functional theory(DFT)is used to simulate the reaction paths and to accurately calculate the transition states and the corresponding Gibbs free energies.The study shows that water significantly lowers reaction barriers and stabilizes the partially carbonated reaction product.