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

共 51 条

[1] Associative versus dissociative binding of CO to 4d transition metal trimers:: A density functional study [J].

Addicoat, Matthew A. ;

Buntine, Mark A. ;

Yates, Brian ;

Metha, Gregory F. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 29 (09) :1497-1506

[2] Stochastic Structure Determination for Conformationally Flexible Heterogenous Molecular Clusters: Application to Ionic Liquids [J].

Addicoat, Matthew A. ;

Fukuoka, Syou ;

Page, Alister J. ;

Irle, Stephan .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 34 (30) :2591-2600

[3] Reactions of Nb2 and Nb3 with CO, D2, N2, and O2: Reconciling experimental kinetics with density functional theory-calculated reaction profiles [J].

Addicoat, Matthew A. ;

Lim, Kieran F. ;

Metha, Gregory F. .

JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (03)

[4] Kick: Constraining a Stochastic Search Procedure with Molecullar Fragments [J].

Addicoat, Matthew A. ;

Metha, Gregory F. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (01) :57-64

[5] C-H activation of alkanes on Rhn+ (n=1-30) clusters:: Size effects on dehydrogenation -: art. no. 214709 [J].

Adlhart, C ;

Uggerud, E .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (21)

[6] Gabedit-A Graphical User Interface for Computational Chemistry Softwares [J].

Allouche, Abdul-Rahman .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (01) :174-182

[7] Electronic and atomic structure, and magnetism of transition-metal clusters [J].

Alonso, JA .

CHEMICAL REVIEWS, 2000, 100 (02) :637-677

[8] Reactions and thermochemistry of small transition metal cluster ions [J].

Armentrout, PB .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2001, 52 :423-461

[9] The spin significance in the capture and activation of N2O by small Rh nanoparticles [J].

Aviles, R. ;

Poulain, E. ;

Olvera-Neria, O. ;

Bertin, V. .

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2013, 376 :22-33

[10] Zooming in on the initial steps of catalytic NO reduction using metal clusters [J].

Bakker, Joost M. ;

Mafune, Fumitaka .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (13) :7595-7610

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