Metal-Support Interactions in Heterogeneous Catalysis: DFT Calculations on the Interaction of Copper Nanoparticles with Magnesium Oxide.
Journal
ACS omega
ISSN: 2470-1343
Titre abrégé: ACS Omega
Pays: United States
ID NLM: 101691658
Informations de publication
Date de publication:
21 Mar 2023
21 Mar 2023
Historique:
received:
25
01
2023
accepted:
08
02
2023
entrez:
27
3
2023
pubmed:
28
3
2023
medline:
28
3
2023
Statut:
epublish
Résumé
Oxide supports play an important role in enhancing the catalytic properties of transition metal nanoparticles in heterogeneous catalysis. How extensively interactions between the oxide support and the nanoparticles impact the electronic structure as well as the surface properties of the nanoparticles is hence of high interest. In this study, the influence of a magnesium oxide support on the properties of copper nanoparticles with different size, shape, and adsorption sites is investigated using density functional theory (DFT) calculations. By proposing simple models to reduce the cost of the calculations while maintaining the accuracy of the results, we show using the nonreducible oxide support MgO as an example that there is no significant influence of the MgO support on the electronic structure of the copper nanoparticles, with the exception of adsorption directly at the Cu-MgO interface. We also propose a simplified methodology that allows us to reduce the cost of the calculations, while the accuracy of the results is maintained. We demonstrate in addition that the Cu nanowire model corresponds well to the nanoparticle model, which reduces the computational cost even further.
Identifiants
pubmed: 36969458
doi: 10.1021/acsomega.3c00502
pmc: PMC10034847
doi:
Types de publication
Journal Article
Langues
eng
Pagination
10591-10599Informations de copyright
© 2023 The Authors. Published by American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
Références
J Phys Condens Matter. 2017 Jul 12;29(27):273002
pubmed: 28323250
J Phys Chem Lett. 2013 Jan 3;4(1):222-6
pubmed: 26291235
Angew Chem Int Ed Engl. 2017 Feb 20;56(9):2318-2323
pubmed: 28111850
Phys Rev B Condens Matter. 1993 Jan 1;47(1):558-561
pubmed: 10004490
Angew Chem Int Ed Engl. 2014 Aug 4;53(32):8316-9
pubmed: 24919964
Nat Chem. 2012 Jul 24;4(8):597-8
pubmed: 22824888
Science. 2003 Mar 14;299(5613):1688-91
pubmed: 12637733
Science. 2013 Aug 16;341(6147):771-3
pubmed: 23868919
J Am Chem Soc. 2006 Jan 25;128(3):917-24
pubmed: 16417382
Nat Mater. 2016 Mar;15(3):284-8
pubmed: 26657332
Science. 2012 May 18;336(6083):893-7
pubmed: 22517324
Phys Rev B Condens Matter. 1994 May 15;49(20):14251-14269
pubmed: 10010505
Nat Chem. 2014 Apr;6(4):320-4
pubmed: 24651199
J Chem Phys. 2013 Aug 28;139(8):084701
pubmed: 24007023
J Phys Chem C Nanomater Interfaces. 2018 Apr 19;122(15):8327-8340
pubmed: 29707098
Proc Natl Acad Sci U S A. 2011 Jan 18;108(3):937-43
pubmed: 21220337
J Phys Chem B. 2006 Jun 22;110(24):11977-81
pubmed: 16800504
Science. 2002 Mar 15;295(5562):2053-5
pubmed: 11896271
Acc Chem Res. 2013 Aug 20;46(8):1673-81
pubmed: 23252628
J Phys Chem Lett. 2015 Oct 1;6(19):3797-801
pubmed: 26722873
Phys Rev B Condens Matter. 1996 Oct 15;54(16):11169-11186
pubmed: 9984901
Phys Chem Chem Phys. 2006 Apr 7;8(13):1525-38
pubmed: 16633637
Nat Chem. 2018 Mar;10(3):268-274
pubmed: 29461519
J Am Chem Soc. 2017 Jul 26;139(29):9739-9754
pubmed: 28650651
Nat Mater. 2018 Jun;17(6):519-522
pubmed: 29760509