Reactions of N2O and CO on neutral Rh10On clusters: a density functional study

被引：0

作者：

Muman, Vikram ^{[1
]}

Tennyson-Davies, Alex ^{[1
]}

Allegret, Oihan ^{[1
,2
]}

Addicoat, Matthew A. ^{[1
]}

机构：

[1] Nottingham Trent Univ, Sch Sci & Technol, Clifton Lane, Nottingham NG11 8NS, England

[2] Univ Limoges, IRCER, UMR CNRS 7315, F-87068 Limoges, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2024年 / 26卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

CATALYTIC-REDUCTION; CARBON-MONOXIDE; NITROUS-OXIDE; NITRIC-OXIDE; DISSOCIATION; NO; ADSORPTION; RH-N(+/-); CATIONS; APPROXIMATION;

D O I：

10.1039/d3cp04929a

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：

Density functional theory calculations were performed to identify product, reactant and intermediate dissociative/associative structures for the oxygen abstraction and addition reactions: Rh10On + CO -> Rh10On-1 + CO2, n = 1-5 and Rh10On + N2O -> Rh10On+1 + N-2, n = 0-4 reactions. In the case of the oxygen abstraction reactions, the energetics of the reaction path were very similar in energy regardless of the number of oxygen atoms on the Rh10On cluster, whereas for the addition of oxygen to the Rh10On cluster, the reaction was found to become significantly less exothermic with each successive addition of oxygen.

引用

页码：2218 / 2227

页数：10

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