Density functional study on the interaction of hydrogen with Pt 3Ti(111)
We investigate the catalytic property of the intermetallic compound Pt 3Ti by studying the interaction of its (111) surface with hydrogen. Based on density functional theory, we obtain the 2-D PES to estimate the barrier for H2 dissociation, and the binding energy of H atom at different sites of the...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | text |
| Published: |
Animo Repository
2006
|
| Subjects: | |
| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/4559 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | De La Salle University |
| id |
oai:animorepository.dlsu.edu.ph:faculty_research-5332 |
|---|---|
| record_format |
eprints |
| spelling |
oai:animorepository.dlsu.edu.ph:faculty_research-53322022-08-27T06:01:24Z Density functional study on the interaction of hydrogen with Pt 3Ti(111) Mozo, Romel Arboleda, Nelson B., Jr. Dino, Wilson A. Rodulfo, Emmanuel Kasai, Hideaki We investigate the catalytic property of the intermetallic compound Pt 3Ti by studying the interaction of its (111) surface with hydrogen. Based on density functional theory, we obtain the 2-D PES to estimate the barrier for H2 dissociation, and the binding energy of H atom at different sites of the substrate. The observed energetics can be explained in terms of the role played by the Ti atoms in the compound. Our results show that the Ti atoms function as inactive components that dilute the concentration of the active Pt components thus making the compound less active than Pt towards hydrogen. 2006-08-30T07:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/4559 info:doi/10.3131/jvsj.49.298 Faculty Research Work Animo Repository Dissociation Binding energy Density functionals Physics |
| institution |
De La Salle University |
| building |
De La Salle University Library |
| continent |
Asia |
| country |
Philippines Philippines |
| content_provider |
De La Salle University Library |
| collection |
DLSU Institutional Repository |
| topic |
Dissociation Binding energy Density functionals Physics |
| spellingShingle |
Dissociation Binding energy Density functionals Physics Mozo, Romel Arboleda, Nelson B., Jr. Dino, Wilson A. Rodulfo, Emmanuel Kasai, Hideaki Density functional study on the interaction of hydrogen with Pt 3Ti(111) |
| description |
We investigate the catalytic property of the intermetallic compound Pt 3Ti by studying the interaction of its (111) surface with hydrogen. Based on density functional theory, we obtain the 2-D PES to estimate the barrier for H2 dissociation, and the binding energy of H atom at different sites of the substrate. The observed energetics can be explained in terms of the role played by the Ti atoms in the compound. Our results show that the Ti atoms function as inactive components that dilute the concentration of the active Pt components thus making the compound less active than Pt towards hydrogen. |
| format |
text |
| author |
Mozo, Romel Arboleda, Nelson B., Jr. Dino, Wilson A. Rodulfo, Emmanuel Kasai, Hideaki |
| author_facet |
Mozo, Romel Arboleda, Nelson B., Jr. Dino, Wilson A. Rodulfo, Emmanuel Kasai, Hideaki |
| author_sort |
Mozo, Romel |
| title |
Density functional study on the interaction of hydrogen with Pt 3Ti(111) |
| title_short |
Density functional study on the interaction of hydrogen with Pt 3Ti(111) |
| title_full |
Density functional study on the interaction of hydrogen with Pt 3Ti(111) |
| title_fullStr |
Density functional study on the interaction of hydrogen with Pt 3Ti(111) |
| title_full_unstemmed |
Density functional study on the interaction of hydrogen with Pt 3Ti(111) |
| title_sort |
density functional study on the interaction of hydrogen with pt 3ti(111) |
| publisher |
Animo Repository |
| publishDate |
2006 |
| url |
https://animorepository.dlsu.edu.ph/faculty_research/4559 |
| _version_ |
1767196110509572096 |