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Electrocatalytically Switchable CO 2 Capture: First Principle Computational Exploration of Carbon Nanotubes with Pyridinic Nitrogen
Author(s) -
Jiao Yan,
Zheng Yao,
Smith Sean C.,
Du Aijun,
Zhu Zhonghua
Publication year - 2014
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201300624
Subject(s) - carbon nanotube , graphene , adsorption , materials science , carbon fibers , dispersion (optics) , nanotechnology , nitrogen , density functional theory , chemical physics , doping , chemical engineering , electrocatalyst , chemistry , electrochemistry , electrode , computational chemistry , organic chemistry , composite number , physics , optoelectronics , engineering , optics , composite material
Carbon nanotubes with specific nitrogen doping are proposed for controllable, highly selective, and reversible CO 2 capture. Using density functional theory incorporating long‐range dispersion corrections, we investigated the adsorption behavior of CO 2 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 CO 2 adsorption strength with electron injecting, leading to a highly selective CO 2 adsorption in comparison with N 2 . This functionality could induce intrinsically reversible CO 2 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 CO 2 ‐capture phenomenon is considered.