Carbon nanotube based membranes with specific nitrogen doping are proposed for controllable, highly selective, and reversible CO2 capture. Using state�of�the�art density functional theory incorporating long range dispersion corrections, we investigated the predicted 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 energy upon electron injection, leading to a highly selective CO2 adsorption in comparison with N2. This functionality is intrinsically reversible since 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 membranes. Schemes for implementation of this remarkable reversible electrocatalytic CO2capture phenomenon are considered.

Electrocatalytically switchable CO<sub>2</sub> capture: First principle computational exploration of CNT membranes with pyridinic nitrogen

245th National Meeting (2013)

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Electrocatalytically switchable CO2 capture: First principle computational exploration of CNT membranes with pyridinic nitrogen

Electrocatalytically switchable CO₂ capture: First principle computational exploration of CNT membranes with pyridinic nitrogen