Adsorption and diffusion property of a hydrogen atom on a Pd 3Ag(111) surface
The behavior of a hydrogen atom on a Pd3Ag(111) surface is investigated by calculating the quantum states of the hydrogen atom via the first principles calculation methods. The calculation results show that the ground state wave function for the motion of hydrogen atom is localized on the fee hollow...
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| Main Authors: | , , , , |
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| Format: | text |
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Animo Repository
2008
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| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/831 |
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| Institution: | De La Salle University |
| Summary: | The behavior of a hydrogen atom on a Pd3Ag(111) surface is investigated by calculating the quantum states of the hydrogen atom via the first principles calculation methods. The calculation results show that the ground state wave function for the motion of hydrogen atom is localized on the fee hollow site surrounded by three Pd atoms. Moreover, activation energies for the diffusion of the hydrogen atom on the whole Pd3Ag(111) surface are estimated as 394 and 520 meV via quantum and classical methods, respectively. Compared with our previous study on the behavior of hydrogen atom on the Pd(111) surface, the adsorption energy of hydrogen atom becomes smaller, while the activation energy becomes larger as a result of Ag alloying. Copyright © 2008 John Wiley & Sons, Ltd. |
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