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Theoretical studies of the interaction of PtSn systems with H 2
Author(s) -
Castillo S.,
Poulain E.,
Bertin V.,
Cruz A.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560822
Subject(s) - chemistry , hydrogen , ab initio , molecule , work (physics) , hydrogen molecule , hydrogen atom , platinum , ab initio quantum chemistry methods , atom (system on chip) , tin , relativistic quantum chemistry , computational chemistry , atomic physics , catalysis , chemical physics , thermodynamics , physics , group (periodic table) , organic chemistry , computer science , embedded system
Abstract 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 + H 2 and Pt 2 + H 2 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 H 2 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.