Theoretical study of direct versus oxygen-assisted water dissociation on Co(0 0 0 1) surface
| Autor: | J. Yang, J.J. Ma, Shuhong Ma, X.Q. Dai |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Water dimer
Hydrogen bond Chemistry Dimer General Physics and Astronomy 02 engineering and technology Activation energy 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Dissociation (chemistry) 0104 chemical sciences chemistry.chemical_compound Adsorption Monomer Computational chemistry Physical chemistry Physical and Theoretical Chemistry 0210 nano-technology Bond cleavage |
| Zdroj: | Chemical Physics Letters. 681:29-35 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2017.05.033 |
| Popis: | Water adsorption and dissociation on Co(0 0 0 1) have been studied using density functional theory (DFT) calculations. Present results indicate that water dimer adsorption is more stable than monomeric water on clean Co(0 0 0 1). On O-covered Co(0 0 0 1), water monomer and dimer adsorption gets stronger and O H bond scission of H 2 O is much easier. Specifically, the rate-determining step for the reaction of 2H 2 O + O → 3OH + H is predicted with an activation energy of 0.967 eV on Co(0 0 0 1), considerably less than that on Pt(1 1 1). Furthermore, the presence of O-containing species (O, H 2 O and OH) exert different influences on O H bond cleavage. |
| Databáze: | OpenAIRE |
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