Adsorption of CO2/CH4/N2 by different functional groups in coal doped with N, S, and Na atoms: A DFT and GCMC study
Published: 23 August 2023| Version 1 | DOI: 10.17632/gh7y5njnsp.1
Contributors:
Hailong Song, , , Zhen LiDescription
The synergistic adsorption between dopant atoms and functional groups in coal has been investigated by DFT theory and GCMC method, and this dataset is a response to the article "Adsorption of CO2/CH4/N2 by different functional groups in coal doped with N, S, and Na atoms: A DFT and GCMC study".
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Institutions
Taiyuan University of Technology, Liaoning Technical University
Categories
Adsorption of Gases, Sorbent for Carbon Capture
Funding
National Natural Science Foundation of China
52174183