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 Li

Description

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

Licence