Understanding trends in CO2 adsorption in metal-organic frameworks with open-metal sites

Journal of Physical Chemistry Letters

Volumn 5, Issue 5, 2014, Pages 861-865

  Poloni, Roberta ^a,b,c   Lee, Kyuho ^b,c   Berger, Robert F ^c   Smit, Berend ^b   Neaton, Jeffrey B ^b,c,d  

^a GRENOBLE INSTITUTE OF TECHNOLOGY   (France)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^d Kavli Energy Nanosciences Institute at Berkeley   (United States)

Author keywords

CO2 capture; crystal field theory; density functional theory; metal organic frameworks

Indexed keywords

ANTIBONDING ORBITAL; BINDING AFFINITIES; COORDINATION SITES; CRYSTAL FIELD THEORY; ELECTRONIC CONFIGURATION; METAL ORGANIC FRAMEWORK; METAL-COORDINATION SITES; METALORGANIC FRAMEWORKS (MOFS);

BINDING ENERGY; BINDING SITES; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; POSITIVE IONS; TRANSITION METALS; VAN DER WAALS FORCES;

CARBON DIOXIDE;

EID: 84897784122     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz500202x     Document Type: Article

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