Abstract
Quantum‐chemistry of chemisorption is discussed based on partial density of states and crystal orbital hamiltion population analyses of the eelectronic structures of chemical bonds. In a second part of the chapter activation of small molecules on transition metals is introduced. Emaphasis is on the analysis of transition states.
| Original language | English |
|---|---|
| Title of host publication | Modern heterogeneous catalysis |
| Subtitle of host publication | an introduction |
| Editors | Rutger A. van Santen |
| Publisher | Wiley-VCH Verlag |
| Chapter | 7 |
| Pages | 209-288 |
| Number of pages | 80 |
| ISBN (Electronic) | 978-3-527-33961-7 |
| ISBN (Print) | 978-3-527-33961-7 |
| DOIs | |
| Publication status | Published - 24 Feb 2017 |
Keywords
- chemical bonding
- COHP
- COOP
- DOS
- transition metals
- surface
- top site
- fcc site
- hcp site
- 3d transition metals
- 4d transition metals
- 5d transition metals
- H adsorption
- C adsorption
- O adsorption
- N adsorption
- CO adsorption
- Born-Haber cycle
- work function
- CHx adsorption
- NHx adsorption
- OHx adsorption
- agostic
- scaling law
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