DFT study of the reactions of Mo and Mo+ with CO2 in gas phase

Journal of Chemical Sciences

Volumn 123, Issue 3, 2011, Pages 299-309

  Han, Deman ^a   Dai, Guoliang ^a   Chen, Hao ^a   Yan, Hua ^a   Wu, Junyong ^a   Wang, Chuanfeng ^a   Zhong, Aiguo ^a  

^a TAIZHOU UNIVERSITY   (China)

Author keywords

Density functional theory; Potential energy surface; Reaction mechanism; Transition metal

Indexed keywords

CARBON DIOXIDE; CHEMICAL ACTIVATION; CHEMICAL BONDS; GASES; MOLECULAR PHYSICS; MOLYBDENUM; POSITIVE IONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; SURFACE REACTIONS; TRANSITION METALS;

BOND ACTIVATION; DFT STUDY; GASPHASE; MINIMUM ENERGY; POTENTIAL ENERGY CURVES; REACTION MECHANISM; REACTION PATHS; REACTION STEPS;

DENSITY FUNCTIONAL THEORY;

EID: 79959370434     PISSN: 09743626     EISSN: 09737103     Source Type: Journal    
DOI: 10.1007/s12039-011-0072-9     Document Type: Article

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