Predictive Acid Gas Adsorption in Rare Earth DOBDC Metal–Organic Frameworks via Complementary Cluster and Periodic Structure Models

Eu-DOBDC metal–organic frameworks (MOFs) have demonstrated capabilities in the adsorption of acid gases, indicating that other rare earth (RE)-DOBDC MOFs are promising candidates for similar applications. To investigate the entire suite of RE-DOBDC MOFs, density functional theory (DFT) simulations o...

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Veröffentlicht in:	Journal of physical chemistry. C 2020-12, Vol.124 (49), p.26801-26813
Hauptverfasser:	Vogel, Dayton J, Lee, Zachary R, Hanson, Caitlin A, Henkelis, Susan E, Smith, Caris M, Nenoff, Tina M, Dixon, David A, Rimsza, Jessica M
Format:	Artikel
Sprache:	eng
Schlagworte:	C: Surfaces, Interfaces, Porous Materials, and Catalysis
Online-Zugang:	Volltext
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