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CO₂ adsorption on the Fe_tet1- and Fe_oct2-tet1-terminated Fe₃O₄(111) surface was investigated in order to understand the adsorption mechanism of CO₂ by using density functional theory (DFT). Both weak and strong adsorptions exist between the CO₂ and the Fe₃O₄(111) surface. The preferred adsorption site was found to be the O_d site on the Fe_oct2-tet1-termination, after adsorption, the CO₂ molecule was bent and the Csingle bondO bond was elongated, indicating the activation of CO₂. And it is found that Fe_oct2-tet1-terminated Fe₃O₄(111) surface is more active than Fe_tet1-terminated surface, CO₂ serves as a charge acceptor to withdraw electrons from the Fe_oct2-tet1-terminated Fe₃O₄(111) surface. In addition, partial density of states, electron localization function and difference electron density reveal that covalent bond was formed between the C atom of CO₂ and the surface O atom. These results provide …