Dissociative adsorption of NO introduces flexibility in gas phase Rh6+ clusters leading to a rich isomeric distribution

被引：5
作者：
Mafune, Fumitaka [1 ]
Bakker, Joost M. [2 ]
Kudoh, Satoshi [1 ]
机构：
[1] Univ Tokyo, Grad Sch Arts & Sci, Dept Basic Sci, Meguro Ku, Tokyo 1538902, Japan
[2] Radboud Univ Nijmegen, Inst Mol & Mat, FELIX Lab, Toernooiveld 7, NL-6525 ED Nijmegen, Netherlands
来源：
CHEMICAL PHYSICS LETTERS | 2021年 / 780卷
关键词：
Rh cluster; DFT calculation; NO; Adsorption; Isomer; MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; NITRIC-OXIDE; CATALYTIC-REDUCTION; SELECTIVE REDUCTION; BASIS-SETS; RHODIUM; RH; CO; PD;
D O I：
10.1016/j.cplett.2021.138937
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：
The adsorption of an NO molecule on a Rh-6(+) gas phase cluster was investigated based on a wide screening of the geometrical and spin isomers by density functional theory calculations. For molecular adsorption, several different on-top adsorption forms were found in a wider energy range. For dissociative adsorption, a characteristic adsorption form was found, which has many more geometrical and spin isomers than the other adsorption forms. These isomers can exist because of the relative flexible geometric structure, in which a Rh atom is connected to pyramidal Rh5 through two hinge-like connections formed by the N and O atoms.
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页数：8
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