Methoxide decomposition on PdZn catalysts
Methanol decomposition can undergo two possible reaction pathways, either through C-H bond breaking or C-O bond scission. Thus in this paper, we will focus on the following adsorption complexes: C, H, O, CH3, CH2O and CH3O. Periodic density functional slab models were used to investigate the adsorpt...
Saved in:
| Main Author: | |
|---|---|
| Other Authors: | |
| Format: | Final Year Project |
| Language: | English |
| Published: |
2009
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/10356/16788 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Nanyang Technological University |
| Language: | English |
| Summary: | Methanol decomposition can undergo two possible reaction pathways, either through C-H bond breaking or C-O bond scission. Thus in this paper, we will focus on the following adsorption complexes: C, H, O, CH3, CH2O and CH3O. Periodic density functional slab models were used to investigate the adsorption of methoxide and its relevant decomposed intermediates on optimized and strained (ΔLC% from -5% to +5%) Cu(100) and PdZn(100) surfaces. The adsorption energies of methoxide and its decomposed intermediates were studied and quantified. Thereafter, the reaction energies of methanol decomposition were calculated and analyzed on the strained Cu(100) and PdZn(100) surface. |
|---|