Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8

Journal of Physical Chemistry Letters

Volumn 7, Issue 3, 2016, Pages 459-464

  Zhang, Chenyang ^a   Han, Chu ^b   Sholl, David S ^c   Schmidt, J R ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^c Georgia Institute of Technology   (United States)

Author keywords

density functional theory; substitution; vacancy; zeolitic imidazolate framework

Indexed keywords

COMPUTATION THEORY; CRYSTAL DEFECTS; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; JAVA PROGRAMMING LANGUAGE; ORGANIC POLYMERS; ORGANOMETALLICS; POINT DEFECTS; SUBSTITUTION REACTIONS; VACANCIES;

CRYSTALLINE METALS; DEFECT FORMATION; DEFECTS IN METALS; GAS ADSORPTION AND SEPARATIONS; LONG TERM STABILITY; SOLUTION PHASE; TRACE CONTAMINANTS; ZEOLITIC IMIDAZOLATE FRAMEWORKS;

DEFECT STRUCTURES;

EID: 84957551952     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b02683     Document Type: Article

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