DFT study on chemical N2 fixation by using a cubane-type RuIr3S4 cluster: Energy profile for binding and reduction of N2 to ammonia via Ru-N-NHx (x = 1-3) intermediates with unique structures

Journal of the American Chemical Society

Volumn 130, Issue 28, 2008, Pages 9037-9047

  Tanaka, Hiromasa ^a   Mori, Hiroyuki ^b   Seino, Hidetake ^b   Hidai, Masanobu ^c   Mizobe, Yasushi ^b   Yoshizawa, Kazunari ^a  

^a KYUSHU UNIVERSITY   (Japan)

^b INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^c TOKYO UNIVERSITY OF SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

IRIDIUM; METALS;

DFT STUDY; DINITROGEN; N N BOND;

CHEMICAL BONDS;

AMMONIA; CUBANE DERIVATIVE; NITROGEN; RUTHENIUM;

ARTICLE; CATALYSIS; CHEMICAL BOND; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CHEMISTRY; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; REDUCTION KINETICS;

AMMONIA; MODELS, CHEMICAL; NITROGEN; NITROGEN FIXATION; OXIDATION-REDUCTION; RUTHENIUM; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 47349133170     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja8009567     Document Type: Article

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