First-Principles Modeling of Direct versus Oxygen-Assisted Water Dissociation on Fe(100) Surfaces
The O–H bond breaking in H2O molecules on metal surfaces covered with pre-adsorbed oxygen atoms is an important topic in heterogeneous catalysis. The adsorption configurations of H2O and relevant dissociation species on clean and O-pre-adsorbed Fe(100) surfaces were investigated by density functiona...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2016-02-01
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| Series: | Catalysts |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2073-4344/6/2/29 |