What question did this study set out to answer?

This research aims to explore the adsorption characteristics of hydrogen, hydrogen sulfide, and sulfur dioxide on carbon nanotubes under varying conditions.

March 26, 2026

Deep Purification of Hydrogen From Impurities H 2 S and SO 2 via Single‐Walled Carbon Nanotube Variable‐Condition Adsorption: Molecular Simulation Investigation

Key Points

This research aims to explore the adsorption characteristics of hydrogen, hydrogen sulfide, and sulfur dioxide on carbon nanotubes under varying conditions.
Conducted molecular simulations on adsorption of H2, H2S, and SO2 on SWCNT and modified SWCNT.
Investigated the effects of temperature and pressure on adsorption capacity.
Compared adsorption capacities of polar and non-polar molecules on different nanotube surfaces.
As temperature increased, adsorption capacity for H2 decreased from 0.5119 mmol/g at 288 K to 0.2773 mmol/g at 318 K.
Increasing pressure improved adsorption capacity for H2 from 0.2166 mmol/g at 0.05 MPa to 1.0417 mmol/g at 0.3 MPa.
SWCNT showed better adsorption capacity for H2 than HN-SWCNT, attributed to differences in molecular interaction.

Abstract

ABSTRACT In the study, a systematic study is conducted on the adsorption characteristics of H 2 , H 2 S, and SO 2 by SWCNT (Single‐Walled Carbon Nanotube) and HN‐SWCNT (HN‐ modified SWCNT) under different temperature and pressure conditions. The results indicate that as the temperature rises, the adsorption capacity of SWCNT for H 2 , H 2 S, and SO 2 molecule decreases, from 0.5119 mmol/g(H 2 , 288 K) to 0.2773 mmol/g(H 2 , 318 K), while with the pressure increases, the adsorption capacity of the gas increases, from 0.2166 mmol/g(H 2 , 0.05 MPa) to 1.0417 mmol/g(H 2 , 0.3 MPa), the adsorption characteristics of SWCNT and HN‐SWCNT for H 2 , H 2 S, and SO 2 show the similar laws. The adsorption capacities of SWCNT for H 2 are 0.4262 mmol/g, while the adsorption capacities of HN‐SWCNT for H 2 are 0.2775 mmol/g, the weak adsorption forces between non‐polar molecular H 2 and the polar HN‐SWCNT are responsible for the decrease in adsorption capacity, the adsorption capacities of SWCNT and HN‐SWCNT for polar molecule H 2 S and SO 2 just a slight reduction due to the combined effect of molecular polarity and diffusion kinetics. The differences adsorption properties of H 2 , H 2 S, and SO 2 molecules on SWCNT and HN‐SWCNT, which can be utilized to purify hydrogen H 2 from impurities H 2 S and SO 2 . The research results can provide theoretical guidance for the application of SWCNT in the field of hydrogen purification.

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