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Molecular simulation combined with DFT calculation guided heteroatom-doped biochar rational design for highly selective and efficient CO2 capture

Hong Li, Minghui Tang, Ling Wang, Qi Liu, Yao Fan, Zhiyuan Gong, Yunchao Li, Shengyong Lu, Jianhua Yan

2023Chemical Engineering Journal30 citationsDOI

Topics & Concepts

HeteroatomBiocharAdsorptionDopingDensity functional theoryChemistryFlue gasChemical engineeringMaterials scienceBar (unit)Organic chemistryComputational chemistryRing (chemistry)PyrolysisOptoelectronicsPhysicsEngineeringMeteorologyCarbon Dioxide Capture TechnologiesPhase Equilibria and ThermodynamicsMembrane Separation and Gas Transport
Molecular simulation combined with DFT calculation guided heteroatom-doped biochar rational design for highly selective and efficient CO2 capture | Litcius