Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces |
| |
| Authors: | Glenn Jones,Felix Studt,Frank Abild-Pedersen,Jens K. Nø rskov,Thomas Bligaard |
| |
| Affiliation: | aCenter for Atomic-scale Materials Design (CAMD), Department of Physics, Building 307, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark;bCenter for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA;cDepartment of Chemical Engineering, Stanford University, Stanford, CA 94305, USA |
| |
| Abstract: | Using density functional theory calculations we show that the adsorption energies for C2Hx-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AHx-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure transition metal catalysts. Comparison with the corresponding full density functional theory calculations shows excellent agreement. |
| |
| Keywords: | Adsorption Catalysis Computational chemistry Reaction engineering Selectivity |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
