Theoretical studies of the interaction of PtSn systems with H2

S. Castillo, Enrique Gabriel Poulain Garcia, V. Bertin, A. Cruz

Resultado de la investigación: Contribución a una revistaArtículo

9 Citas (Scopus)

Resumen

The reaction of the PtSn system with the hydrogen molecule is studied theoretically. The results are compared with experimental reports of commercial‐type catalysts and previous theoretical studies of Pt + H2 and Pt2 + H2 reactions. All the calculations were made by the ab initio MC‐SCF + MRCI method including relativistic core potentials approximation. We consider two main geometrical approaches of the hydrogen molecule to the SnPt system: parallel and perpendicular. The theoretical and geometrical parameters were taken from our previous studies and from experiments. Many states were studied: Some of them are repulsive and others present weak capture of hydrogen; none scisse the H2 molecule. The main conclusion of this work is that the platinum activity, when Pt and Sn form alloys, is inhibited by the tin, suggesting that the interaction between the two metals occurs through an oxygen atom of the support. © 1995 John Wiley & Sons, Inc.

Idioma originalInglés
Páginas (desde-hasta)207-215
Número de páginas9
PublicaciónInternational Journal of Quantum Chemistry
Volumen56
N.º29 S
DOI
EstadoPublicada - 1 ene 1995

Huella dactilar

Hydrogen
Molecules
hydrogen
molecules
Tin
interactions
Platinum
oxygen atoms
tin
platinum
Metals
Oxygen
catalysts
Atoms
Catalysts
approximation
metals
Experiments

Citar esto

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Theoretical studies of the interaction of PtSn systems with H2. / Castillo, S.; Poulain Garcia, Enrique Gabriel; Bertin, V.; Cruz, A.

En: International Journal of Quantum Chemistry, Vol. 56, N.º 29 S, 01.01.1995, p. 207-215.

Resultado de la investigación: Contribución a una revistaArtículo

TY - JOUR

T1 - Theoretical studies of the interaction of PtSn systems with H2

AU - Castillo, S.

AU - Poulain Garcia, Enrique Gabriel

AU - Bertin, V.

AU - Cruz, A.

PY - 1995/1/1

Y1 - 1995/1/1

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AB - The reaction of the PtSn system with the hydrogen molecule is studied theoretically. The results are compared with experimental reports of commercial‐type catalysts and previous theoretical studies of Pt + H2 and Pt2 + H2 reactions. All the calculations were made by the ab initio MC‐SCF + MRCI method including relativistic core potentials approximation. We consider two main geometrical approaches of the hydrogen molecule to the SnPt system: parallel and perpendicular. The theoretical and geometrical parameters were taken from our previous studies and from experiments. Many states were studied: Some of them are repulsive and others present weak capture of hydrogen; none scisse the H2 molecule. The main conclusion of this work is that the platinum activity, when Pt and Sn form alloys, is inhibited by the tin, suggesting that the interaction between the two metals occurs through an oxygen atom of the support. © 1995 John Wiley & Sons, Inc.

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