二维MX2纳米材料捕捉和分离CO2的理论研究

温室气体CO2过度排放导致全球气候变暖和自然灾害的频繁发生，捕捉和转化CO2是减少其温室效应的重要策略。探寻性能优越的吸附剂来捕捉和分离CO2是其转化和再利用的前提和关键。基于过渡金属硫族化合物的二维纳米材料MX2具有稳定性好、比表面积大、组成和结构多样、带隙较窄可调、局域极性强等优点，有望成为性能优越的CO2新型吸附剂。本项目拟采用量子力学和分子动力学模拟方法研究在有无外加电荷和电场的情况下，混合气体（CO2、N2、CH4和H2）在不同组成和结构的MX2上的作用模式、反应机理及热动力学性质，从原子分子水平揭示MX2吸附和分离CO2的能力与其组成、结构、外加电荷和电场之间的构效关系。本项目的研究成果将为研发吸附量大、选择性好、热稳定性高和可循环利用的CO2吸附剂，实现CO2的捕捉和可控分离提供理论指导。

The ever-increasing CO2 emission causes global warming and frequent occurrence of natural disasters. Capture and conversion of CO2 is an important strategy to reduce the greenhouse effect. Searching advanced adsorbents for CO2 capture and separation is a key basis for the subsequent conversion and reutilization. Two dimensional transition metal dichalcogenides (MX2) nanomaterials exhibit excellent properties, such as high stability, large surface area, diverse compositions and structures, tunable band gaps, and strong localized polarity, which ensure them to be a new type of high-performance adsorbents. This project aims to use quantum mechanical method and molecular dynamic modeling to investigate the interactions, reaction mechanisms, and thermodynamic properties of CO2 (or its mixture with N2, CH4 and H2) adsorption on MX2 with different compositions and structures, in the absence or presence of extra charge and applied electric field; to reveal the structure-function relationship of CO2 capture and separation with MX2, and the influence of extra charge and the applied electric field. The outcomes of this project could provide theoretical guidelines for developing adsorbents with large adsorption capacity, high selectivity, high thermostability, and long cyclability to realize CO2 capture and controllable separation.