Simulation study on adsorption characteristics of lignite to mine gas
This study aims at investigating the adsorption mechanism of CO2, CH4, CO, and N2 mine gases and oxygen-containing functional groups in lignite. Thus, density functional theory and grand canonical Monte Carlo simulation methods were used to determine the adsorption energy, configuration, isotherm, a...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2022-03-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0083041 |