Mechanistic Effects of Surface Functional Groups on Porous Carbons for Hydrogen Purification: Multi-scale Simulation Perspective of Competitive Adsorption Behavior

Hongyu Chen,Wenji Pi, Kueasook Ratchadaporn,Yang Guo, Zijie Sun,Changqing Su, Ziyuan Jiang,Xiang Xu,Zheng Zeng,Liqing Li

CHEMICAL ENGINEERING JOURNAL（2025）

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Hydrogen purification,Porous carbons,Surface functional groups,Adsorption behavior,GCMC,DFT

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