A novel C 6 N 2 monolayer as a potential material for charge-controlled CO 2 capture
发布时间：2025-04-30
点击次数：
- 发布时间：
- 2025-04-30
- 论文名称：
- A novel C 6 N 2 monolayer as a potential material for charge-controlled CO 2 capture
- 发表刊物：
- J.Mater. Chem. C
- 摘要：
- 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.
- 合写作者：
- C. He, M. Zhang, T. T. Li and W. X. Zhang
- 卷号：
- 2020,8, 6542
- 页面范围：
- 2020,8, 6542
- 是否译文：
- 否
- 发表时间：
- 2020-05-21