Quantum chemical study of catalysts based on oxides of transition metals

Abstract

Abstract Catalysts based on oxides of transition metals were studied by X(I-DV calculations. The chemical composition and electronic structure of surface layers for platinum(1V) 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 Pt02 to its, in part, N-substituted Pt02,Nx were analyzed. Then, we looked for perspective catalysts, calculating the electronic structure for analogous compounds of Ir(III), Ir(IV), Rh(III), and Pd(I1). We found that the changes in electronic structure of rhodium oxide under 0 -N-substitution allowed us to predict the excellent properties of its compound as a catalyst for percompound electrosynthesis reactions. 0 1994 John Wiley & Sons, Inc. 1. Introduction Anodic processes on platinum electrodes under potential 1 B take place more easily on oxidized surfaces