Aligned Carbon Nanotubes as Porous Materials for Selective Gas Adsorption and Desorption

• Applicants: Professor Dr. Florian Müller-Plathe; Professor Dr. Jörg J. Schneider
• Subject Area: Physical Chemistry of Solids and Surfaces, Material Characterisation ; Chemical and Thermal Process Engineering ; Synthesis and Properties of Functional Materials ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2011 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 206083427

• Final Report Year: 2019

Final Report Abstract

The adsorption calculations of this project were carried out in the rare situation that the sorbent was experimentally exceptionally well characterized, so direct comparison could be made. We advanced in several places. Firstly, it has been shown that there are optimum architectures for ordered CNT arrays. Different structures (tube diameter and distance, open vs. closed tubes) perform best for adsorptivity and selectivity and for low and high gas pressures. As these structures can be influenced in the experimental preparation, this information can be used to tailor CNT arrays for specific purposes. Secondly, some of the principles are quite general and would also apply to much less wellcharacterised sorbents, for example amorphous carbon or carbon black. Thirdly, we obtained strong hints that CNTs can be electrically charged to increase or decrease their adsorption capacities. This opens the possibility for devices with adsorption cycles and cleaning cycle, adsorption and controlled release, or gas pumps, all driven by electrical charge rather than pressure differences.

Publications

• Understanding carbon dioxide adsorption in carbon nanotube arrays: Molecular simulation and adsorption measurements; J. Phys. Chem. C 117 (2013), 13492–13501
  M. Rahimi, J.K. Singh , D.J. Babu, J.J. Schneider, and F. Müller-Plathe
  
• CO2 Adsorption on Charged Carbon Nanotube Arrays: A Possible Functional Material for Electric Swing Adsorption; J. Phys. Chem. C 119 (2015), 15232–15239
  M. Rahimi, J.K. Singh, and F. Müller-Plathe
  
• Double-walled Carbon Nanotube Array for CO2 and SO2 adsorption; J. Chem. Phys. 143 (2015), 124701. Erratum: J. Chem. Phys. 143 (2015), 169901
  M. Rahimi, D.J. Babu, J.K. Singh, Y.-B. Yang, J.J. Schneider, and F. Müller-Plathe
  
• Adsorption and Condensation of SO2 in Double-walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models; J. Phys. Chem. C 120 (2016), 7510–7521
  Y.-B. Yang, M. Rahimi, J.K. Singh, M.C. Böhm, and F. Müller-Plathe
  
• Adsorption and Separation of Binary and Ternary Mixtures of SO2, CO2 and N2 by Ordered Carbon Nanotube Arrays: Grandcanonical Monte Carlo Simulations; Phys. Chem. Chem. Phys. 18 (2016), 4112–4120
  M. Rahimi, J.K. Singh, and F. Müller-Plathe
  
• Aligned Carbon Nanotubes as Porous Materials for Selective Gas Adsorption (TU Darmstadt, 2016)
  M. Rahimi