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Decomposition of ethanol on Pd(111): a density functional theory study
Ming Li1, Wenyue Guo, Ruibin Jiang
1College of Physics Science and Technology, China University of Petroleum Dongying, Shandong 257061, PR China.
Langmuir : the ACS Journal of Surfaces and Colloids
|December 17, 2009
Summary
This study maps ethanol decomposition on Pd(111) using density functional theory. It reveals preferred decomposition pathways and energy barriers, identifying key intermediates for catalytic applications.
Area of Science:
- Surface Science
- Catalysis
- Computational Chemistry
Background:
- Ethanol decomposition is crucial for catalysis.
- Understanding reaction pathways on metal surfaces is essential.
Purpose of the Study:
- To systematically investigate ethanol decomposition over Palladium (Pd(111)).
- To map the complete decomposition network and identify key reaction pathways and intermediates.
Main Methods:
- Self-consistent periodic density functional theory (DFT) calculations.
- Mapping of adsorption energies and reaction pathways.
Main Results:
- Identified the most stable adsorption configurations following gas-phase bond order rules.
- Determined that desorption is favored for ethanol, methane, and CO, while decomposition is preferred for other species.
- Analyzed energy barriers for C-C, C-O, and C-H bond scissions, noting the general validity of the Bronsted-Evans-Polanyi relation.
Conclusions:
- Established the most likely ethanol decomposition pathway on Pd(111).
- Provided insights into the elementary steps governing ethanol surface reactions.
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