期刊
CHEMSUSCHEM
卷 7, 期 2, 页码 435-441出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201300624
关键词
CO2 capture; density functional theory; nanocarbon functionalization; nanostructures; nanotubes
资金
- Australian Research Council (LIEF) [LE0882357]
- Australian Commonwealth Government
- ARC
- UQ Graduate School International Travel Award (GSITA) at the Centre for Nanophase Materials Sciences (CNMS), Oak Ridge National Laboratory (ORNL)
- Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy
Carbon nanotubes with specific nitrogen doping are proposed for controllable, highly selective, and reversible CO2 capture. Using density functional theory incorporating long-range dispersion corrections, we investigated the adsorption behavior of CO2 on (7,7) single-walled carbon nanotubes (CNTs) with several nitrogen doping configurations and varying charge states. Pyridinic-nitrogen incorporation in CNTs is found to induce an increasing CO2 adsorption strength with electron injecting, leading to a highly selective CO2 adsorption in compar-ison with N-2. This functionality could induce intrinsically reversible CO2 adsorption as capture/release can be controlled by switching the charge carrying state of the system on/off. This phenomenon is verified for a number of different models and theoretical methods, with clear ramifications for the possibility of implementation with a broader class of graphene-based materials. A scheme for the implementation of this remarkable reversible electrocatalytic CO2-capture phenomenon is considered.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据