THEORETICAL-STUDY OF THE EFFECT OF HYDROGEN ADSORPTION ON THE ACTIVATION OF SUPPORTED RHODIUM CATALYSTS

被引：0
|
作者：
MICHELINI, MC
JUBERT, AH
ESTIU, GL
机构：
[1] Programa QUINOR, Departamento de Quimica, Facultad de Ciencias Exactas, 1900 La Plata
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 335卷
关键词：
D O I：
10.1016/0166-1280(94)03995-W
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
As a first step in the study of the mechanism involved in the synthesis of bi- and organo-metallic catalysts, the interaction of a hydrogen atom with [Rh](13) clusters is analyzed at the self-consistent-field multireference configuration interaction (SCF-MRCI) level by means of intermediate neglect of differential overlap (INDO) calculations. Structural characteristics are the result of gradient-driven geometry optimizations, while electronic descriptors and multiplicity values belong to MRCI. Larger binding energies are found in the higher coordinated sites, where the adsorption results in a spin quenching to zero magnetic moment.
引用
收藏
页码：153 / 159
页数：7
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