隨著工業化的迅速發展和擴張，導致了大量的二氧化碳排放，如何有效捕捉二氧化碳將成為當今的首要之務。因此，本研究採用密度泛函理論 (DFT) 並結合動力學模擬(microkinetic simulations)來探索二氧化碳在有機金屬框架(mmen-Mg2(dobpdc))中的捕獲機制。DFT計算結果指出，二氧化碳吸附在mmen-Mg2(dobpdc)的外胺上有著動力學優勢；動力學模擬顯示二氧化碳在mmen-Mg2(dobpdc)的脫附溫度與實驗結果一致，證實了本研究提出的捕獲機制具有一定的可靠性。此外，我們探討了在鹼性環境中對於二氧化碳捕獲機制的影響，計算結果顯示二氧化碳吸附在去質子化的內胺或是外胺位點時，二氧化碳吸附的動力學與熱力學皆比中性環境下有優勢，故得知二氧化碳在鹼性環境下吸附在mmen-Mg2(dobpdc)將變得更加快速且有利。另一方面，本研究也確認了mmen-Sc2(dobpdc)在鹼性環境下的反應機制，計算結果指出mmen-Sc2(dobpdc)與mmen-Mg2(dobpdc)在鹼性環境下皆對於二氧化碳吸附具有動力學優勢與熱力學穩定性。最後我們探討mmen-Mg2(dobpdc)與mmen-Sc2(dobpdc)在鹼性環境下對於理論二氧化碳捕獲容量的影響，結果得知mmen-Mg2(dobpdc)與mmen-Sc2(dobpdc)在鹼性環境下的理論二氧化碳捕獲容量將能達到中性環境下的2倍，這表明鹼性環境的影響不僅降低了二氧化碳吸附的活化能，而且顯著增加了mmen-Mg2(dobpdc)和mmen-Sc2(dobpdc)的二氧化碳捕獲容量。我們希望這項工作將促進胺官能化金屬有機框架的進一步改進和開發，以有效捕獲二氧化碳。

The development of an energy-efficient CO2 capture process is highly desirable to mitigate CO2 emissions from fossil fuel combustion. Herein, in this study, we performed density functional theory (DFT) calculations combined with microkinetic simulations to explore the mechanism of CO2 capture in mmen-Mg2(dobpdc) (mmen = N,N'-dimethylethylenediamine; dobpdc4− = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate). The DFT results indicate that CO2 adsorption on the outer amine of the mmen molecule is more kinetically favorable than that on the inner amine. Besides, the microkinetic simulation results show that the required temperature for CO2 desorption from the dual and outer amine sites is consistent with the experimental results, confirming the reliability of our promoted CO2 adsorption pathways in the mmen-Mg2(dobpdc). Furthermore, we investigated the effects of an alkaline environment on the CO2 capture mechanism in mmen-Mg2(dobpdc). The calculated results demonstrate that CO2 adsorption on the deprotonated inner and outer amines exhibits better kinetic favorability and thermodynamic stability than the neutral environment.
We also evaluated the alkaline effects of the CO2 adsorption mechanism on the deprotonated inner and outer amine sites of mmen-Sc2(dobpdc) for comparison with the mmen-Mg2(dobpdc) system. The calculations show that mmen-Sc2(dobpdc) also exhibits kinetical and thermodynamic favorability towards CO2 capture in the alkaline environment. Finally, we calculated the theoretical CO2 capture capacity in the mmen-Mg2(dobpdc) and mmen-Sc2(dobpdc) systems. Our results reveal that mmen-Mg2(dobpdc) and mmen-Sc2(dobpdc) show a double theoretical CO2 capture capacity in the alkaline environment compared to the neutral environment. It suggests that the effects of the alkaline environment not only reduces the activation barrier of CO2 adsorption on the mmen molecule but also significantly increases CO2 capacities in the mmen-Mg2(dobpdc) and mmen-Sc2(dobpdc) systems. We hope this work could provide inspired insights into further improvement and development of amine-functionalized metal-organic frameworks for efficient CO2 capture.

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