发展气体分离俘获技术对于减少温室气体排放和提高清洁能源氢能的提纯制备能力都具有重大意义。而单原子薄的亚纳米孔石墨烯薄膜，有望成为高效气体分离膜的优秀候选者。本研究项目拟用分子动力学及第一性原理方法，从理论上考察基于粒子束技术制备可用于烟道气CO2分离和可用于制氢混合气提纯的石墨烯薄膜的各种可能方案及可能的参数选取，研究石墨烯在各种辐照条件下其孔洞形成的动力学过程及所得孔洞的尺寸与形貌；探讨官能团的引入对石墨烯膜分离性能的影响；考察不同辐照参数或方案所构建的石墨烯膜的CO2分离能力、H2提纯能力及其稳定性，并进行对比分析。本项目的研究结果将给出石墨烯在粒子辐照下其亚纳米孔洞形成机制的基本认识和理解，并使我们获得石墨烯分离膜的优化的粒子束辐照制备方案及相关参数的选择范围，为基于石墨烯的高效、节能的新型CO2分离膜和新型H2提纯膜的实验制备和未来实际应用提供有意义的理论指引和必要的物理参数。

The develepment of gas separation technology is of great significance for reduction of greenhouse gases emission and improvement of purification capacity for the clean energy of hydrogen. In this field, the one-atom thin graphene membrane with subnanometer pores, is a promissing candidate for high-efficiency gas separation films. In the research project, the molecular dynamics and first-principle methods will be used to investigate the possible fabrication schemes and the relevant parameters choice based on particle-beam technologies for graphene membranes that can be used to separate CO2 from a flue gas or purify H2 from the mixture of H2-production. We will study the dynamics of the graphene pores formation under various irradiation conditions and the sizes and shapes of the resultant pores, explore the effect of functional groups on the separation performance of graphene membranes, investigate the CO2 separation capacity, H2 purification capacity and the stability of the porous graphenes constructed with different irradiation parameters and schemes, and make a comprehensive comparison and analysis among them.The results of this project will give us the fundamental cognition and understanding of subnanometer pores formation mechanism in graphenes under particle irradiation, provide us the optimized particle beam fabrication schemes and the appropriate ranges of associated irradiation parameters for graphene separation membranes, and offer the significant theoretical guidance and essential physical parameters for the experimental fabrication and future practical applications of the novel graphene-based CO2 separation membrane and the novel graphene-based H2 purification membrane with high efficiency and low energy consumptions.