An ab initio study of platinum hydrogen interaction
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| Natura: | Artículo científico |
| Lingua: | en |
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Sociedad Mexicana de Física A.C.
2006
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| _version_ | 1876485732272439296 |
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| author | J. H. Pacheco |
| author_facet | J. H. Pacheco |
| contents | An ab initio study of platinum hydrogen interaction J. H. Pacheco A. Bravo O. Novaro Física, Astronomía y Matemáticas avoided crossing hydrogen chemisorpton hydrogen physisorption Nonadiabatic transition probability Potential energy surfaces of the ground state 3D(5d96s1) and the first excited state 1S(5d10) of the Pt-H2 interaction are calculated byusing variational and perturbative MRCI and pseudopotential relativistic methodologies in order to obtain the distances and the energies ofadsorption. Reaction mechanisms between Pt and H2 are established. Hydrogen H2 and oxygen O2 are the fuels used in a commercial fuelcell, where the proper mechanism of hydrogen storage is actually a process that is complicated to find. Thus, theoretical calculations can bevery useful in these designs. The potential energy surfaces involved in these processes are obtained, and the probability of transition betweenthem is obtained by means of Landau-Zener Theory. Futhermore, the physisorption of the hydrogen molecule H2 on platinum Pt metal atom,and the chemisorption of the two hydrogen atoms on Pt are obtained and explained 2006 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57065301 en http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.5 Vol.52 |
| format | Artículo científico |
| id | redalyc_57065301 |
| institution | Redalyc |
| language | en |
| publishDate | 2006 |
| publisher | Sociedad Mexicana de Física A.C. |
| spellingShingle | An ab initio study of platinum hydrogen interaction J. H. Pacheco Física, Astronomía y Matemáticas avoided crossing hydrogen chemisorpton hydrogen physisorption Nonadiabatic transition probability An ab initio study of platinum hydrogen interaction J. H. Pacheco A. Bravo O. Novaro Física, Astronomía y Matemáticas avoided crossing hydrogen chemisorpton hydrogen physisorption Nonadiabatic transition probability Potential energy surfaces of the ground state 3D(5d96s1) and the first excited state 1S(5d10) of the Pt-H2 interaction are calculated byusing variational and perturbative MRCI and pseudopotential relativistic methodologies in order to obtain the distances and the energies ofadsorption. Reaction mechanisms between Pt and H2 are established. Hydrogen H2 and oxygen O2 are the fuels used in a commercial fuelcell, where the proper mechanism of hydrogen storage is actually a process that is complicated to find. Thus, theoretical calculations can bevery useful in these designs. The potential energy surfaces involved in these processes are obtained, and the probability of transition betweenthem is obtained by means of Landau-Zener Theory. Futhermore, the physisorption of the hydrogen molecule H2 on platinum Pt metal atom,and the chemisorption of the two hydrogen atoms on Pt are obtained and explained 2006 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57065301 en http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.5 Vol.52 |
| title | An ab initio study of platinum hydrogen interaction |
| topic | Física, Astronomía y Matemáticas avoided crossing hydrogen chemisorpton hydrogen physisorption Nonadiabatic transition probability |
| url | https://www.redalyc.org/articulo.oa?id=57065301 |