Anthropogenic CO₂ emissions are the major drivers of global warming and climate change. The adsorption of CO₂ is one of the strategies to mitigate these emissions. In this sense, different materials have been used as adsorbents as is the case of zeolites. In this work,experimental infrared and X-ray analyses together with DFT (Density Functional Theory)theoretical calculations were employed to study the adsorption of CO₂ on mordenite zeolites (Na-MOR). Ion exchange followed by chemical analysis showed that the Na⁺ of Na-MOR was not completely substituted under the experimental conditions employed. The XRD (X-ray Diffraction) analysis indicated that Na⁺ exchanged for Li⁺ did not affect the crystallinity of the materials. The infrared results showed that CO₂ interacted linearly with the sodium and lithium cations present in the main channel of the mordenite framework. Sodium in dry samples favored the formation of carbonates and hydroxycarbonate species, as did the presence of low water content in the Li_xNa-MOR. The DFT periodical calculation of dehydrated mordenite models led to CO₂ adsorption energies in the range of − 31.6 to − 34.2 kJ mol⁻¹, with the highest adsorption energy found for sodium mordenite.The asymmetric stretching ν₃ (CO₂) vibration mode resulted intense and presented a shift which indicated a higher CO₂ interaction of Na-MOR. The presence of some water molecules in the mordenite framework caused a decrease in the adsorption energy.

人为的CO ₂排放是全球变暖和气候变化的主要驱动力。CO ₂的吸附是减轻这些排放的策略之一。从这个意义上讲，已将不同的材料用作沸石的吸附剂。在这项工作中，通过实验性的红外和X射线分析以及DFT（密度泛函理论）理论计算，研究了丝光沸石（Na-MOR）对CO ₂的吸附。离子交换后进行化学分析表明，在使用的实验条件下，Na-MOR的Na ⁺没有完全取代。XRD（X射线衍射）分析表明，Na ⁺交换为Li ⁺不会影响材料的结晶度。红外结果表明，CO ₂与丝光沸石骨架主通道中存在的钠和锂阳离子线性相互作用。干燥样品中的钠有助于碳酸盐和羟基碳酸盐物质的形成，Li _x Na-MOR中低水含量的存在也是如此。导致CO脱水丝光沸石模型的DFT计算周期性₂ 31.6至- -吸附能在范围内34.2千焦摩尔^-1，具有最高吸附能找到mordenite.The钠不对称伸缩ν ₃（CO ₂）的振动模式导致强烈并出现偏移，表明CO ₂更高Na-MOR的相互作用。丝光沸石骨架中一些水分子的存在导致吸附能的降低。