当前位置:群英聚首 > 论文著作 > 正文
Competitive adsorption of binary CO2-CH4 mixture in nanoporous carbons: effect of edge-functionalization
来源:鲁效庆教授个人网站 发布日期:2017-03-16
作者:X. Q. Lu,* D. L. Jin, S. X. Wei, M. M. Zhang, Q. Zhu, X. F. Shi, Z. G. Deng, W. Y. Guo, W. Z. She
关键字:Competitive adsorption,edge-functionalization
论文来源:期刊
具体来源:Nanoscale
发表时间:2015年
The effect of edge-functionalization on the competitive adsorption of a binary CO2–CH4 mixture in nanoporous carbons (NPCs) has been investigated for the first time by combining density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulation. Our results show that edge-functionalization has a more positive effect on the single-component adsorption of CO2 than CH4, therefore significantly enhancing the selectivity of CO2 over CH4, in the order of NH2–NPC > COOH–NPC > OH–NPC > H–NPC > NPC at low pressure. The enhanced adsorption originates essentially from the effects of (1) the conducive environment with a large pore size and an effective accessible surface area, (2) the high electronegativity/electropositivity, (3) the strong adsorption energy, and (4) the large electrostatic contribution, due to the inductive effect/direct interaction of the embedded edge-functionalized groups. The larger difference from these effects results in the higher competitive adsorption advantage of CO2 in the binary CO2–CH4 mixture. Temperature has a negative effect on the gas adsorption, but no obvious influence on the electrostatic contribution on selectivity. With the increase of pressure, the selectivity of CO2 over CH4 first decreases sharply and subsequently flattens out to a constant value. This work highlights the potential of edge-functionalized NPCs in competitive adsorption, capture, and separation for the binary CO2–CH4 mixture, and provides an effective and superior alternative strategy in the design and screening of adsorbent materials for carbon capture and storage.
Copyright © 2005 Polymer.cn All rights reserved
中国聚合物网 版权所有
经营性网站备案信息

京公网安备11010502032929号

工商备案公示信息

京ICP证050801号

京ICP备12003651号