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Quantum chemical study of catalysts based on oxides of transition metals
Author(s) -
Shcheka Oleg L.,
Dobrodey Nickolay V.,
Emelina Tatyna B.
Publication year - 1994
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.560500303
Subject(s) - electrosynthesis , catalysis , transition metal , rhodium , oxide , chemistry , electronic structure , platinum , electrochemistry , quantum chemical , inorganic chemistry , x ray photoelectron spectroscopy , chemical engineering , computational chemistry , molecule , organic chemistry , electrode , engineering
Catalysts based on oxides of transition metals were studied by X α– DV calculations. The chemical composition and electronic structure of surface layers for platinum(IV) oxide catalysts modified under percompound electrosynthesis were determined by X‐ray photoelectron spectroscopic, quantum chemical, and electrochemical data. The main regularities in electronic structure change under the transition from solid pure oxide PtO 2 to its, in part, N ‐substituted PtO 2– x N x were analyzed. Then, we looked for perspective catalysts, calculating the electronic structure for analogous compounds of Ir(III), Ir(IV), Rh(III), and Pd(II). We found that the changes in electronic structure of rhodium oxide under O — N ‐substitution allowed us to predict the excellent properties of its compound as a catalyst for percompound electrosynthesis reactions. © 1994 John Wiley & Sons, Inc.