Heats of adsorption of CO and CO2 in metal-organic frameworks: Quantum mechanical study of CPO-27-M (M = Mg, Ni, Zn)

Journal of Physical Chemistry C

Volumn 115, Issue 44, 2011, Pages 21777-21784

  Valenzano, Loredana ^a,c   Civalleri, Bartolomeo ^a   Sillar, Kaido ^b   Sauer, Joachim ^b  

^a UNIVERSITY OF TURIN   (Italy)

^b HUMBOLDT UNIVERSITY   (Germany)

^c MICHIGAN TECHNOLOGICAL UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION COMPLEX; ADSORPTION ENERGIES; CLUSTER MODELS; COMPLETE BASIS SETS; HEATS OF ADSORPTION; MEAN ABSOLUTE ERROR; METAL CATION; METAL ORGANIC FRAMEWORK; MP2 CALCULATIONS; PERIODIC BOUNDARY CONDITIONS; QUANTUM-MECHANICAL STUDY;

BINDING ENERGY; CARBON DIOXIDE; CARBON MONOXIDE; DENSITY FUNCTIONAL THEORY; DISPERSIONS; QUANTUM THEORY; ZINC;

ADSORPTION;

EID: 80455158317     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp205869k     Document Type: Article

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