DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks

Journal of Catalysis

Volumn 286, Issue , 2012, Pages 95-102

  Ryan, Patrick ^a   Konstantinov, Ivan ^a   Snurr, Randall Q ^a   Broadbelt, Linda J ^a  

^a Northwestern University   (United States)

Author keywords

Catalysis; DFT; Haber Weiss cycle; Metal organic framework; Peroxide decomposition

Indexed keywords

ACTIVE SITE; AUTOOXIDATION; COBALT SITES; CRYSTAL SURFACES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; EXTERIOR SURFACES; HABER-WEISS CYCLE; HYDROPEROXIDES; METAL ATOMS; METAL ORGANIC FRAMEWORK; METAL SITES; PADDLE WHEELS; PEROXIDE DECOMPOSITION; STERIC EFFECT;

CATALYSIS; COBALT; COPPER; COPPER COMPOUNDS; DENSITY FUNCTIONAL THEORY; JAVA PROGRAMMING LANGUAGE; METALS;

DECAY (ORGANIC);

EID: 84855593683     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2011.10.019     Document Type: Article

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