1. Water–Gas Shift Reaction to Capture Carbon Dioxide and Separate Hydrogen on Single-Walled Carbon Nanotubes
- Author
-
Qibing Jin, Xuan Peng, José Manuel Vicent-Luna, Materials Simulation & Modelling, Computational Materials Physics, and Center for Computational Energy Research
- Subjects
Materials science ,Hydrogen ,chemistry.chemical_element ,02 engineering and technology ,Carbon nanotube ,Mole fraction ,molecular simulation ,Water-gas shift reaction ,law.invention ,03 medical and health sciences ,Molecular dynamics ,chemistry.chemical_compound ,Adsorption ,law ,water-gas shift reaction ,General Materials Science ,SDG 14 - Life Below Water ,carbon nanotube ,030304 developmental biology ,0303 health sciences ,carbon dioxide capture ,Ocean acidification ,SDG 14 – Leven onder water ,021001 nanoscience & nanotechnology ,chemistry ,Chemical engineering ,Carbon dioxide ,hydrogen separation ,0210 nano-technology - Abstract
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.
- Published
- 2021