Based on our previous experimental research, we studied the absorption of CO in the ionic liquid, 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([hmim][TfN]), immobilized on TiO [rutile (110) ] with different thickness by molecular dynamics simulation. The effects of the properties (hydrophobicity and hydrophilicity) of solid interfaces were also studied with IL immobilized on graphite and TiO, respectively. We studied the influence of the thickness of IL immobilized on TiO on the absorption of CO via structural and dynamical properties. The results show that the self-diffusion coefficients of IL and CO increase as the thickness of immobilized IL decreases. And the CO absorption capacity increases as the thickness of immobilized IL decreases as well. Additionally, more CO molecules are absorbed in the region near the solid interface as the thickness of IL decreases. For IL immobilized on graphite, the self-diffusion coefficients of cations and anions are larger than that of IL immobilized on TiO with the same thickness. They are also larger than nonimmobilized cations and anions.Besides, the CO absorption capacity of IL immobilized on TiO is the largest compared with IL immobilized on graphite and nonimmobilized IL with the same thickness. From our simulation work, we try to explore the microscopic mechanism that is unexplored by experimental work, and we found the important role of IL/solid interface for CO absorption in immobilized ILs.

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