V2CO2MXene从CO2/N2混合气体中选择性吸附CO2的第一性原理计算

二氧化碳作为温室气体中最重要的组成部分，其含量的变化将直接影响全球气候变化，在燃烧后气体中选择性捕获CO₂,对减缓因CO₂浓度过高引发的环境问题具有十分重要的意义.本文采用第一性原理计算的方法，研究了V₂CO₂ MXene材料对CO₂的选择性吸附性能.首先研究了不同官能团V₂CT_X MXene材料的结构和性质，发现V₂CO₂具有良好的稳定性.后研究了V₂CO₂对CO₂的吸附行为，结果表明，当CO₂被水平吸附时，V₂CO₂对CO₂气体分子的吸附能力较强且均满足在高性能吸附剂表面吸附CO₂的理想值(-0.42 eV-0.82 eV),可以适用于探测/捕获CO₂气体分子.此外，进一步研究了相同条件下V<...

First-principles calculation of the selective adsorption of CO2 by V2CO2 MXene from CO2/N2 mixture

As the most important component of greenhouse gases, the change of carbon dioxide content will directly affect global climate change. Selective capture of CO2 in post combustion gases is of great significance to mitigate environmental problems caused by excessive CO2 concentration. In this paper, the first principle calculation method was used to study the selective adsorption performance of V2CO2 MXene material for CO2. Firstly, the structures and properties of V2CO2 MXene materials with different functional groups were studied. It was found that V2CO2 had good stability. Later, the adsorption behavior of V2CO2 on CO2 was studied. The results showed that when CO2 was horizontally adsorbed, V2CO2 had a strong adsorption capacity for CO2 gas molecules, which met the ideal value (-0.42 eV-0.82 eV) of CO2 adsorption on the surface of high-performance adsorbent, and could be suitable for detecting/capturing CO2 gas molecules. In addition, the adsorption behavior of N2 on V2CO2 under the same conditions was further studied. The results showed that the adsorption of V2CO2 on N2 was very weak. Therefore, V2CO2 can selectively adsorb CO2 from CO2/N2 mixture, which is expected to be a candidate material for selective adsorption of CO2 in post combustion gases.