From first principles to catalytic performance: Tracking molecular transformations

Chemical Engineering Science

Volumn 59, Issue 22-23, 2004, Pages 4703-4714

  Neurock, Matthew ^a   Wasileski, Sally A ^a   Mei, Donghai ^a  

^a UNIVERSITY OF VIRGINIA   (United States)

Author keywords

DFT; Kinetic Monte Carlo simulation; NO decomposition; Pt; PtAu

Indexed keywords

CHEMICAL ACTIVATION; COMPOSITION; DECOMPOSITION; ELECTROCHEMISTRY; KINETIC THEORY; METHANOL; MONTE CARLO METHODS; OXIDATION; SURFACES;

AB INITIO METHODS; MOLECULAR TRANSFORMATION;

CATALYST ACTIVITY;

CATALYST;

EID: 9944231504     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2004.08.048     Document Type: Conference Paper

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