Computational and experimental investigations into N2O decomposition over MgO nanocrystals from thorough molecular mechanism to ab initio microkinetics

Journal of Physical Chemistry C

Volumn 115, Issue 45, 2011, Pages 22451-22460

  Piskorz, Witold ^a   Zasada, Filip ^a   Stelmachowski, Paweł ^a   Diwald, Oliver ^b   Kotarba, Andrzej ^a   Sojka, Zbigniew ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ATOMIC SCALE; BOND ORDERS; CATALYTIC DECOMPOSITION; DENSITY-FUNCTIONAL LEVEL; ELEMENTARY STEPS; ENERGY PROFILE; EXPERIMENTAL INVESTIGATIONS; FREE ENTHALPY; INITIAL STAGES; KINETIC ISOTOPIC EFFECTS; KINETIC SCHEME; MICROKINETIC MODELING; MICROKINETICS; MOLECULAR MECHANISM; PARTIAL CHARGES; REACTION MECHANISM; REACTION PROGRESS; REACTIVE SITE; REDOX-ACTIVE SITES; STEADY STATE; STEADY-STATE REGIME; TEMPERATURE-PROGRAMMED SURFACE REACTIONS; TERRACE SITES; TRANSITION STATE THEORIES;

DENSITY FUNCTIONAL THEORY; NANOCRYSTALS; REDOX REACTIONS; SURFACE MORPHOLOGY;

SURFACE REACTIONS;

EID: 80955150939     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp2070826     Document Type: Article

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