A strain-controlled C2N monolayer membrane for gas separation in PEMFC application

作者：Deng, Shengwei; Hu, Hui; Zhuang, Guilin; Zhong, Xing; Wang, Jianguo^*

来源：Applied Surface Science, 2018, 441: 408-414.

DOI：10.1016/j.apsusc.2018.02.042

• Gas separation
• C2N monolayer
• Strain
• DFT
• Molecular dynamics

Ultrathin membranes with controllable pore sizes have great potential to realize high-selectivity gas separation at low energy cost, especially for those mixtures with narrow size distributions. Using a combination of van der Waals-corrected density functional theory (DFT) calculations and molecular dynamics (MD) simulation, we examine the separation ability of biaxial stretched monolayer C2N nanosheets which is applied to the O-2 separation from CO/CO2/O-2 mixtures in the cathode of proton exchange membrane fuel cells (PEMFC). The DFT calculations show that the diffusion energy barrier for molecules passing through the membrane followed by CO, CO2 and O-2 in descending order, and an overall decrease of energy barriers due to the widen the pore size is observed with the increase of applied strains. Furthermore, MD results show that the nanosheet can effectively purify O-2 from CO2 and CO with a strain from 8% to 10%. It confirms that the selectivity is determined by the electronic structure related interaction in addition to the kinetic diameter of individual molecules. The O-2 permeability is improved progressively with further increase of strain, and small amount of CO2 begins to permeate through the nanosheet at relatively large strain, while the excellent CO isolation is not compromised until the theoretical maximum strain.

• 出版日期2018-5-31
• 单位浙江工业大学