Activation energy for hydrogen abstraction from methane over Li-doped MgO: A density functional theory study

Journal of Chemical Physics

Volumn 125, Issue 7, 2006, Pages

  Zobel, Nico ^a   Behrendt, Frank ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CONVERGENCE OF NUMERICAL METHODS; ELECTRON TRANSITIONS; LITHIUM COMPOUNDS; SEMICONDUCTOR DOPING; VACUUM TECHNOLOGY;

ACTIVATION BARRIER; CUTOFF ENERGY; DENSITY FUNCTIONAL THEORY (DFT); VACUUM LAYER THICKNESS;

METHANE;

EID: 33747592592     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2227387     Document Type: Article

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