10.1021/acs.jpclett.6b02443.s003
Wenhui Zhao
Wenhui
Zhao
Joseph S. Francisco
Joseph S.
Francisco
Xiao Cheng Zeng
Xiao Cheng
Zeng
CO Separation from H<sub>2</sub> via Hydrate Formation
in Single-Walled Carbon Nanotubes
American Chemical Society
2016
Q 1D clathrate hydrates
SW-CNT
fuel cells
single-walled carbon nanotubes
Single-Walled Carbon Nanotubes Hydrogen
Q 1D CO
H 2
Q 1D hydrates
nonagonal ice nanotubes
dynamics simulation evidence
ambient pressure
Industrial hydrogen production
2016-11-15 00:00:00
Media
https://acs.figshare.com/articles/media/CO_Separation_from_H_sub_2_sub_via_Hydrate_Formation_in_Single-Walled_Carbon_Nanotubes/4238687
Hydrogen is an alternative
fuel without generating greenhouse gas
or other harmful emissions. Industrial hydrogen production, however,
always contains a small fraction of carbon monoxide (CO) (∼0.5–2%)
that must be removed for use in fuel cells. Here, we present molecular
dynamics simulation evidence on facile separation of CO from H<sub>2</sub> at ambient pressure via the formation of quasi-one-dimensional
(Q1D) clathrate hydrates within single-walled carbon nanotubes (SW-CNTs).
At ambient pressure, Q1D CO (or H<sub>2</sub>) clathrates in SW-CNTs
are formed spontaneously when the SW-CNTs are immersed in CO (or H<sub>2</sub>) aqueous solution. More interestingly, for the CO/H<sub>2</sub> aqueous solution, highly preferential adsorption of CO over H<sub>2</sub> occurs within the octagonal or nonagonal ice nanotubes inside
of SW-CNTs. These results suggest that the formation of Q1D hydrates
within SW-CNTs can be a viable and safe method for the separation
of CO from H<sub>2</sub>, which can be exploited for hydrogen purification
in fuel cells.