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Kinetic Monte Carlo simulations of the partial oxidation of methanol on oxygen-covered Cu ( 110 )
| Content Provider | Semantic Scholar |
|---|---|
| Author | Sendner, Christian Sakong, Sung Hwan Gross, Axel |
| Copyright Year | 2006 |
| Abstract | The partial oxidation of methanol to formaldehyde on oxygen-precovered Cu(110) has been studied using kinetic Monte Carlo simulations. The rates entering the simulation have been derived from density functional theory calculations within the generalized gradient approximation using transition state theory. We demonstrate that kinetic Monte Carlo simulations are a powerful tool to elucidate the microscopic details of the reaction kinetics on surfaces. Furthermore, the comparison of calculated and measured temperature programmed desorption rates allows a genuine assessment of the calculated barrier heights. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://www.uni-ulm.de/fileadmin/website_uni_ulm/nawi.inst.250/publications/MeOH_kMC.pdf |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Approximation Copper Density functional theory Formaldehyde Functional theories of grammar Gradient Height Kinetic Monte Carlo Kinetics Internet Protocol Leucaena pulverulenta Methanol Monte Carlo method Oxygen Simulation oxidation |
| Content Type | Text |
| Resource Type | Article |
