Water-Gas Shift Reaction to Capture Carbon Dioxide and Separate Hydrogen on Single-Walled Carbon Nanotubes

Xuan Peng (Corresponding author), Jose Manuel Vicent-Luna, Qibing Jin

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3 Citations (Scopus)


In view of the increasingly severe global warming and ocean acidification caused by CO2 emissions, we report a new procedure, named "reactive separation", to capture CO2. We used advanced Monte Carlo and molecular dynamics methods to simulate the water-gas shift reaction in single-walled carbon nanotubes. We found that (11,11) carbon nanotubes with a diameter of 0.75 nm have the best ability to capture CO2 generated in the water-gas shift reaction. When the feed water-gas ratio is 1:1, the pressure is 3 MPa, and the temperature is 473 K, the storage capacity of CO2 reaches 2.18 mmol/g, the molar fraction of CO2 and H2 inside the carbon nanotube is 0.87 and 0.09, respectively, the conversion of CO in the pore is as high as 97.6%, and the CO2/H2 separation factor is 10.3. Therefore, utilizing the reaction and separation coupling effect of carbon nanotubes to adsorb and store the product CO2 formed in the water-gas shift reaction, while separating the generated clean energy gas H2, is a promising strategy for developing novel CO2 capture technologies.

Original languageEnglish
Pages (from-to)11026-11038
Number of pages13
JournalACS Applied Materials and Interfaces
Issue number9
Publication statusPublished - 10 Mar 2021

Bibliographical note

Funding Information:
The research work is supported by the National Natural Science Foundation of China (no. 21676006) and the “CHEMCLOUDCOMPUTING” project of BUCT.


  • carbon dioxide capture
  • carbon nanotube
  • hydrogen separation
  • molecular simulation
  • water-gas shift reaction


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