A novel C 6 N 2 monolayer as a potential material for charge-controlled CO 2 capture

Release Time:2025-04-30  Hits:

• Date:2025-04-30
• Title of Paper:A novel C 6 N 2 monolayer as a potential material for charge-controlled CO 2 capture
• Journal:J.Mater. Chem. C
• Summary:Nowadays, carbon emissions are becoming more and more serious, and therefore it is essential to
  explore advanced materials with high selectivity and simple operation for capturing and sequestrating
  CO 2 . Hence, a new C 6 N 2 monolayer is explored by using the particle swarm optimization (PSO)
  algorithm for structural search, and then the ability of the charge-controlled C 6 N 2 monolayer to capture
  CO 2 is investigated by the first principles simulation. The results show that the binding strength of CO 2
  on negatively charged C 6 N 2 can be significantly increased by injecting extra electrons. The process of
  CO 2 capture and release on negatively charged C 6 N 2 is reversible, and thus it can be easily controlled by
  turning on and off the charges carried. More importantly, the CO 2 capture capacity of C 6 N 2 is
  5.00 mmol g ?1 , which is better than 2.90 mmol g ?1 of N-doped carbons under 1 atm at 25 1C.
  In addition, the negatively charged C 6 N 2 monolayer is highly selective for the separation of CO 2 from
  CH 4 , H 2 , and N 2 mixtures. Based on these remarkable results, C 6 N 2 is a promising charge-controlled
  CO 2 capture material with reversibility, high capacity and selectivity.
• Co-author:C. He, M. Zhang, T. T. Li and W. X. Zhang
• Volume:2020,8, 6542
• Page Number:2020,8, 6542
• Translation or Not:No
• Date of Publication:2020-05-21