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Steady-State CO Oxidation on Pd ( 111 ) : First-Principles Kinetic Monte Carlo Simulations and Microkinetic Analysis
| Content Provider | Semantic Scholar |
|---|---|
| Author | Piccinin, Simone Stamatakis, Michail |
| Copyright Year | 2016 |
| Abstract | Using a kinetic Monte Carlo (KMC) approach with parameters derived from first-principles calculations, we modeled the steady-state of CO oxidation on Pd(111), a prototypical catalytic system with various practical applications, including the treatment of automotive gas exhausts. Focusing on the metallic phase of the catalyst, we studied how the rate of CO oxidation depends on temperature and pressure, at fixed gas phase composition. Comparing the results of our simulations with experimental data, we found that all the qualitative features of this catalytic system are correctly reproduced by our model. We show that, when raising the temperature, the system transitions from a CO-poisoned regime with high apparent activation energy to a regime where the rate is almost independent of the temperature. The almost zero apparent activation energy at high temperature stems from approximately equal and opposite values of the O2 adsorption energy and dissociation barrier, as revealed by a simple microkinetic analysis. In the CO-poisoned regime, the precursor-mediated dissociative adsorption of oxygen plays a crucial role: we find that small changes (within DFT error) in the parameters controlling this elementary step have large effects on the kinetics of CO oxidation at low temperature. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://www.democritos.it/the-group/fig/Papers_Piccinin/Piccinin_TopicsCat2017.pdf |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Approximation Arabic numeral 0 Automotive Occupations British undergraduate degree classification Carbon Monoxide Cold Temperature DUOXA1 gene Eact Energy, Physics Experiment Fever Kinetic Monte Carlo Kinetics Internet Protocol Leucaena pulverulenta Monte Carlo method Oxygen Parkinson Disease Population Parameter Simulation Steady state giFT oxidation |
| Content Type | Text |
| Resource Type | Article |
