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In our paper, we show that carbonates can be formed with almost no energetic barrier from CO 2 and metal-oxide binuclear MO X M species (M=Mg, Ca, Sr, Ba, with X=1–4, depending on the cation) in alkaline earth zeolites, mordenite (MOR) and phillipsite (PHI), on the basis of quantum mechanical density functional theory (DFT) calculations at both isolated cluster and 3D periodic levels...
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