Simulation of gas adsorption on single-walled carbon nanotubes
Abstract This study combined Grand Canonical Monte Carlo molecular simulations with density functional theory calculations to systematically examine the adsorption of N2, O2, H2, CO2, and CH4 on nineteen single-walled carbon-nanotube (SWCNT) architectures. The effects of temperature, pressure, nanot...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-05-01
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| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-99988-5 |
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