TY - JOUR
T1 - Formation of CO2 Hydrates within Single-Walled Carbon Nanotubes at Ambient Pressure
T2 - CO2 Capture and Selective Separation of a CO2/H2 Mixture in Water
AU - Zhao, Wenhui
AU - Bai, Jaeil
AU - Francisco, Joseph S.
AU - Zeng, Xiao Cheng
N1 - Funding Information:
We thank UNL Holland Computing Center for offering CPU time. W.Z. is supported by the National Natural Science Foundation of China (21503205), Zhejiang Provincial Natural Science Foundation of China (LY18B030003), Anhui Provincial Natural Science Foundation (1608085QB30), and the K. C. Wong Magna Fund in Ningbo University. J.S.F., X.C.Z., and J.B. are supported by U.S. NSF (grant no. CHE-1665324).
Funding Information:
We thank UNL Holland Computing Center for offering CPU time. W.Z. is supported by the National Natural Science Foundation of China (21503205), Zhejiang Provincial Natural Science Foundation of China (LY18B030003), Anhui Provincial Natural Science Foundation (1608085QB30) and the K. C. Wong Magna Fund in Ningbo University. J.S.F., X.C.Z. and J.B. are supported by U.S. NSF (grant no. CHE-1665324).
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/4/12
Y1 - 2018/4/12
N2 - Carbon dioxide (CO2) capture and separation are two currently accepted strategies to mitigate increasing CO2 emissions into the atmosphere due to the burning of fossil fuels. Here, we show the simulation results of hydrate-based CO2 capture and selective separation from the CO2/H2 mixture dissolved in water, both using single-walled carbon nanotubes (SW-CNTs). The spontaneous formation of quasi-one-dimensional (Q1D) polygonal CO2 hydrates under ambient pressure was observed within SW-CNTs immersed in CO2 aqueous solution. Moreover, highly selective adsorption of a CO2 over a H2 molecule is observed in the Q1D polygonal ice nanotube due to a much lower value of the potential mean force (PMF) difference for a CO2 molecule than for a H2 molecule enclosed in the corresponding hydrate. The simulation results indicate that the formation of Q1D hydrates can be an effective approach for CO2 capture or for the separation of CO2 from H2 in the mixture.
AB - Carbon dioxide (CO2) capture and separation are two currently accepted strategies to mitigate increasing CO2 emissions into the atmosphere due to the burning of fossil fuels. Here, we show the simulation results of hydrate-based CO2 capture and selective separation from the CO2/H2 mixture dissolved in water, both using single-walled carbon nanotubes (SW-CNTs). The spontaneous formation of quasi-one-dimensional (Q1D) polygonal CO2 hydrates under ambient pressure was observed within SW-CNTs immersed in CO2 aqueous solution. Moreover, highly selective adsorption of a CO2 over a H2 molecule is observed in the Q1D polygonal ice nanotube due to a much lower value of the potential mean force (PMF) difference for a CO2 molecule than for a H2 molecule enclosed in the corresponding hydrate. The simulation results indicate that the formation of Q1D hydrates can be an effective approach for CO2 capture or for the separation of CO2 from H2 in the mixture.
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U2 - 10.1021/acs.jpcc.7b12700
DO - 10.1021/acs.jpcc.7b12700
M3 - Article
AN - SCOPUS:85045402759
SN - 1932-7447
VL - 122
SP - 7951
EP - 7958
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 14
ER -