Theoretical study of two states reactivity of methane activation on iron atom and iron dimer

Fuel

Volumn 96, Issue , 2012, Pages 291-297

  Sun, Qiao ^a   Li, Zhen ^a   Du, Aijun ^a   Chen, Jiuling ^a   Zhu, Zhonghua ^a   Smith, Sean C ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

C H cleavage; Density functional theory; Methane

Indexed keywords

C-H BOND; C-H CLEAVAGE; CATALYTIC ACTIVATION; CATALYTIC EFFECTS; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONAL THEORY CALCULATIONS; DIHYDROGEN COMPLEXES; EXPERIMENTAL OBSERVATION; FE ATOMS; INITIAL EXCITATION; IRON ATOMS; METHANE ACTIVATION; RATE DETERMINING STEP; STATE ENERGY; THEORETICAL STUDY; TRIPLET STATE; TWO-STATE;

ATOMS; EXCITED STATES; HYDROGEN; METHANE; QUANTUM CHEMISTRY;

IRON;

EID: 84858282156     PISSN: 00162361     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fuel.2011.12.060     Document Type: Article

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