Multi-lattice kinetic Monte Carlo simulations from first principles: Reduction of the Pd(100) surface oxide by CO

ACS Catalysis

Volumn 5, Issue 2, 2015, Pages 1199-1209

  Hoffmann, Max J ^a   Scheffler, Matthias ^b   Reuter, Karsten ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

first principles kinetic Monte Carlo; heterogeneous catalysis; multi lattice kinetic Monte Carlo; oxide formation

Indexed keywords

CALCULATIONS; CATALYSIS; DENSITY FUNCTIONAL THEORY; INTELLIGENT SYSTEMS; KINETICS; PALLADIUM; TEMPERATURE DISTRIBUTION;

ATOMISTIC DYNAMICS; COMMENSURATE STRUCTURE; ELEMENTARY PROCESS; FIRST-PRINCIPLES KINETIC MONTE CARLO; LATTICE KINETIC MONTE CARLO; MORPHOLOGICAL TRANSITIONS; OXIDE FORMATION; TEMPERATURE DEPENDENCE;

MONTE CARLO METHODS;

EID: 84923079741     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs501352t     Document Type: Article

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