Skip to main content
Disciplines
Automotive Business IT + Informatics Construction + Real Estate Electrical Engineering + Electronics Energy + Sustainability Insurance + Risk Finance + Banking Management + Leadership Marketing + Sales Mechanical Engineering + Materials
Events
DE
EN
Books
Journals
Topic Page
Marketing
Start single access now
Access for companies
EXTENDED SEARCH
Log in
Top
Journal of Nanoparticle Research
Published in: Journal of Nanoparticle Research 11/2023

01-11-2023 | Research paper

Density functional theory studies on the structures and NO molecule adsorption and dissociation of RhmPdn (m + n = 13) clusters

Authors: Xiao-Xu Yang, Shao-Yi Wu, Tian-Hao Guo, Jie Su, Mei Wu, Qin-Sheng Zhu

Published in: Journal of Nanoparticle Research | Issue 11/2023

Log in

Activate our intelligent search to find suitable subject content or patents.

search-config
loading …

Abstract

Density functional theory (DFT) studies are performed on the geometric structures, stability, electronic properties of the RhmPdn (m + n = 13) clusters. All the configurations are 13-atomic icosahedral structures, with an atom in the central site. Rh1Pd12 has Ih symmetry and relatively suitable stability and electronic properties among these clusters, with moderate stability and inter-atomic binding interaction as the representative system for the study of NO molecule adsorption and dissociation. NO molecule tends to be end-on adsorbed on Rh1Pd12 with its N atom connecting to metal atoms of the cluster, preferably at the hollow site to the top or bridge site. For the dissociation of NO as a key step in its reduction, the adsorption and dissociation of NO on Rh1Pd12 cluster are overall exothermic reactions from the energies of the free NO molecule and the cluster. Doping Rh in the pure cluster affects little on the adsorption energy and dissociation energy barrier but much on the relative energy (the energy reduction from the free NO molecule and cluster to the final state).
previous article Construction of hydrophilic 4-sulfocalix[6]arene–functionalized carbon nanotubes decorated with AuPt bimetallic nanodendrites
next article Hydrogel derived N, P co-doped 3D honeycomb-like nano porous carbon: CAMN6P-3 and its electrochemical properties

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 102.000 Bücher
  • über 537 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 390 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Maschinenbau + Werkstoffe




 

Jetzt Wissensvorsprung sichern!

inform now
Literature
1.
Cleveland CL, Landman U (1991) The energetics and structure of nickel clusters: size dependence. J Chem Phys 94:7376–7396CrossRef
2.
Apai G, Hamilton JF, Stohr J, Thompson A (1979) Extended X-ray—absorption fine structure of small Cu and Ni clusters: binding-energy and bond-length changes with cluster size. Phys Rev Lett 43:165–169CrossRef
3.
Molayem M, Grigoryan VG, Springborg M (2011) Global minimum structures and magic clusters of CumAgn nanoalloys. J Phys Chem C 115:22148–22162CrossRef
4.
Sasikala Devi AA (2014) Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study. Eur Phys J D 68:120
5.
Baletto F, Ferrando R (2005) Structural properties of nanoclusters: energetic, thermodynamic, and kinetic effects. Rev Mod Phys 77:371–423CrossRef
6.
Howalt JG, Bligaard T, Rossmeisl J, Vegge T (2013) DFT based study of transition metal nano-clusters for electrochemical NH3 production. Phys Chem Chem Phys 15:7785–7795CrossRef
7.
Yudanov IV, Genest A, Schauermann S, Freund HJ, Rosch N (2012) Size dependence of the adsorption energy of CO on metal nanoparticles: a DFT search for the minimum value. Nano Lett 12:2134–2139CrossRef
8.
Li S, Hennigan JM, Dixon DA, Peterson KA (2009) Accurate thermochemistry for transition metal oxide clusters. J Phys Chem A 113:7861–7877CrossRef
9.
Montejo-Alvaro F, Oliva J, Zarate A, Herrera-Trejo M, Hdz-García HM, Mtz-Enriquez AI (2019) Icosahedral transition metal clusters (M13, M = Fe, Ni, and Cu) adsorbed on graphene quantum dots, a DFT study. Phys E: Low-Dimens Syst Nanostructures 110:52–58CrossRef
10.
Ji M, Gu X, Li X, Gong X, Li J, Wang LS (2005) Experimental and theoretical investigation of the electronic and geometrical structures of the Au32 cluster. Angew Chem Int Ed Eng 44:7119–7123CrossRef
11.
Rexer EF, Jellinek J, Krissinel EB, Parks EK, Riley SJ (2002) Theoretical and experimental studies of the structures of 12-, 13-, and 14-atom bimetallic nickel/aluminum clusters. J Chem Phys 117:82–94CrossRef
12.
Zhou J-M, Shi W, Li H-M, Li H, Cheng P (2013) Experimental Studies and mechanism analysis of high-sensitivity luminescent sensing of pollutional small molecules and ions in Ln4O4 cluster based microporous metal–organic frameworks. J Phys Chem C 118:416–426CrossRef
13.
Ferrando R, Jellinek J, Johnston RL (2008) Nanoalloys: from theory to applications of alloy clusters and nanoparticles. Chem Rev 108:845–910CrossRef
14.
Yan L, Wu S-Y, Yang Y, Hu J-G, Wei Z-T, Zhong S-Y (2022) Density functional theory study of BiRun (n = 3–20) clusters: structural, electronic and adsorptive properties for hazardous gases. Comput Theor Chem 1209:113623
15.
Zhong S-Y, Wu S-Y, Guo J-X, Shen G-Q, Li X-Y, Xu K-L (2022) Theoretical investigations on structural, electronic, adsorptive and catalytic properties of BiPdn (n = 2 - 20) bimetallic nanoclusters. J Non-Cryst Solids 594:121801
16.
Zhang CJ, Hu P (2001) CO oxidation on Pd(100) and Pd(111): a comparative study of reaction pathways and reactivity at low and medium coverages. J Am Chem Soc 123:1166–1172CrossRef
17.
Kunz S, Schweinberger FF, Habibpour V, Röttgen M, Harding C, Arenz M, Heiz U (2009) Temperature dependent CO oxidation mechanisms on size-selected clusters. J Phys Chem C 114:1651–1654CrossRef
18.
Worz AS, Judai K, Abbet S, Heiz U (2003) Cluster size-dependent mechanisms of the CO + NO reaction on small Pdn (n < or = 30) clusters on oxide surfaces. J Am Chem Soc 125:7964–7970CrossRef
19.
Lee S, Lee B, Mehmood F, Seifert S, Libera JA, Elam JW, Greeley J, Zapol P, Curtiss LA, Pellin MJ, Stair PC, Winans RE, Vajda S (2010) Oxidative decomposition of methanol on subnanometer palladium clusters: the effect of catalyst size and support composition. J Phys Chem C 114:10342–10348CrossRef
20.
Kaneeda M, Iizuka H, Hiratsuka T, Shinotsuka N, Kitahara Y, Arai M (2010) Preparation and screening of various multi-component catalysts for NOx conversion under lean-burn conditions: an active and heat-resistant RhPt–NaMn–Ce/Al2O3 catalyst. Chem Eng J 160:93–98CrossRef
21.
Wang J, Hao W, Ma L-J, Jia J, Wu H-S (2019) The effect of interstitial boron on the mechanisms of acetylene hydrogenation catalyzed by Pd6: a DFT study. Comput Theor Chem 1170:112636
22.
Lang SM, Fleischer I, Bernhardt TM, Barnett RN, Landman U (2015) Low-temperature CO oxidation catalyzed by free palladium clusters: similarities and differences to Pd surfaces and supported particles. ACS Catal 5:2275–2289CrossRef
23.
Li SJ, Zhou X, Tian WQ (2012) Theoretical investigations on decomposition of HCOOH catalyzed by Pd7 cluster. J Phys Chem A 116:11745–11752CrossRef
24.
Zhou C, Yao S, Wu J, Forrey RC, Chen L, Tachibana A, Cheng H (2008) Hydrogen dissociative chemisorption and desorption on saturated subnano palladium clusters (Pdn, n = 2-9). Phys Chem Chem Phys 10:5445–5451CrossRef
25.
Jeon J, Yu BD (2015) Dynamics of Pd monomers and dimers adsorbed on the (001) surfaces of strongly correlated nickel oxides. Curr Appl Phys 15:98–102CrossRef
26.
Omar S, Palomar J, Gómez-Sainero LM, Álvarez-Montero MA, Martin-Martinez M, Rodriguez JJ (2011) Density functional theory analysis of dichloromethane and hydrogen interaction with Pd clusters: first step to simulate catalytic hydrodechlorination. J Phys Chem C 115:14180–14192CrossRef
27.
Yudanov IV, Genest A, Rösch N (2011) DFT Studies of palladium model catalysts: structure and size effects. J Clust Sci 22:433–448CrossRef
28.
Ozensoy E, Wayne Goodman D (2004) Vibrational spectroscopic studies on CO adsorption, NO adsorption CO + NO reaction on Pd model catalysts. Phys Chem Chem Phys 6:3765–3778CrossRef
29.
Ni M, Zeng Z (2009) Density functional study of hydrogen adsorption and dissociation on small Pdn (n = 1–7) clusters. J Mol Struct Theochem 910:14–19CrossRef
30.
Liu X, Tian D, Meng C (2015) DFT study on the adsorption and dissociation of H2 on Pdn (n = 4, 6, 13, 19, 55) clusters. J Mol Struct 1080:105–110CrossRef
31.
Dutta A, Mondal P (2018) Density functional studies on structural, electronic and magnetic properties of Rhn (n = 9–20) clusters and O–H bond of methanol activation by pure and ruthenium-doped rhodium clusters. Theor Chem Accounts 138:7
32.
Sun H, Ren Y, Luo Y-H, Wang G (2001) Geometry, electronic structure, and magnetism of clusters. Phys B Condens Matter 293:260–267CrossRef
33.
Reddy BV, Nayak SK, Khanna SN, Rao BK, Jena P (1999) Electronic structure and magnetism of Rhn (n = 2–13)clusters. Phys Rev B 59:5214–5222CrossRef
34.
Hang TD, Hung HM, Thiem LN, Nguyen HMT (2015) Electronic structure and thermochemical properties of neutral and anionic rhodium clusters Rhn, n = 2–13. Evolution of structures and stabilities of binary clusters RhmM (M=Fe, Co, Ni; m = 1–6). Comput Theor Chem 1068:30–41CrossRef
35.
Luo C, Zhou C, Wu J, Dhilip Kumar TJ, Balakrishnan N, Forrey RC, Cheng H (2007) First principles study of small palladium cluster growth and isomerization. Int J Quantum Chem 107:1632–1641CrossRef
36.
El-Bayyari Z, Oymak H, Kökten H (2011) On the structural and energetic features of small metal clusters: Nin, Cun, Pdn, Ptn, and Pbn; n = 3–13. Int J Mod Phys C 15:917–930CrossRef
37.
Liu Z, Hao J, Fu L, Zhu T (2003) Study of Ag/La0.6Ce0.4CoO3 catalysts for direct decomposition and reduction of nitrogen oxides with propene in the presence of oxygen. Appl Catal B Environ 44:355–370CrossRef
38.
Liu Z, Li J, Woo SI (2012) Recent advances in the selective catalytic reduction of NOx by hydrogen in the presence of oxygen. Energy Environ Sci 5:8799–8814CrossRef
39.
Daté M, Okuyama H, Takagi N, Nishijima M, Aruga T (1996) Interaction of NO with CO on Pd(100): ordered coadsorption structures and explosive reaction. Surf Sci 350:79–90CrossRef
40.
Rainer DR, Vesecky SM, Koranne M, Oh WS, Goodman DW (1997) The CO+NO reaction over Pd: a combined study using single-crystal, planar-model-supported, and high-surface-area Pd/Al2O3 catalysts. J Catal 167:234–241CrossRef
41.
Thirunavukkarasu K, Thirumoorthy K, Libuda J, Gopinath CS (2005) A molecular beam study of the NO + CO reaction on Pd(111) surfaces. J Phys Chem B 109:13272–13282CrossRef
42.
Viñes F, Desikusumastuti A, Staudt T, Görling A, Libuda J, Neyman KM (2008) A combined density-functional and IRAS study on the interaction of NO with Pd nanoparticles: identifying new adsorption sites with novel properties. J Phys Chem C 112:16539–16549CrossRef
43.
de Wolf CA, Nieuwenhuys BE (2000) The NO–H2 reaction over Pd(111). Surf Sci 469:196–203CrossRef
44.
Ma Y, Matsushima T (2005) Surface-nitrogen removal in a steady-state NO + H2 reaction on Pd(110). J Phys Chem B 109:1256–1261CrossRef
45.
Huai LY, He CZ, Wang H, Wen H, Yi WC, Liu JY (2015) NO dissociation and reduction by H 2 on Pd(1 1 1): a first-principles study. J Catal 322:73–83CrossRef
46.
Grybos R, Benco L, Bucko T, Hafner J (2009) Molecular adsorption and metal-support interaction for transition-metal clusters in zeolites: NO adsorption on Pd(n) (n = 1-6) clusters in mordenite. J Chem Phys 130:104503CrossRef
47.
Weiss BM, Iglesia E (2010) Mechanism and site requirements for NO oxidation on Pd catalysts. J Catal 272:74–81CrossRef
48.
Gao Y, Zhang LM, Kong CC, Yang ZM, Chen YM (2016) NO adsorption and dissociation on palladium clusters: the importance of charged state and metal doping. Chem Phys Lett 658:7–11CrossRef
49.
Liu X, Tian D, Ren S, Meng C (2015) Structure sensitivity of NO adsorption–dissociation on Pdn (n = 8, 13, 19, 25) clusters. J Phys Chem C 119:12941–12948CrossRef
50.
Lacaze-Dufaure C, Roques J, Mijoule C, Sicilia E, Russo N, Alexiev V, Mineva T (2011) A DFT study of the NO adsorption on Pdn (n = 1–4) clusters. J Mol Catal A Chem 341:28–34CrossRef
51.
Yin Z, Li C, Su Y, Liu Y, Wang Y, Chen G (2012) Investigation of reaction mechanisms of NO with CO on Pd1/MgO and Pd4/MgO catalysts. Chem Phys 395:108–114CrossRef
52.
Ahmed F, Nagumo R, Miura R, Suzuki A, Tsuboi H, Hatakeyama N, Takaba H, Miyamoto A (2011) CO oxidation and NO reduction on a MgO(100) supported Pd cluster: a quantum chemical molecular dynamics study. J Phys Chem C 115:24123–24132CrossRef
53.
Inderwildi OR, Jenkins SJ, King DA (2007) When adding an unreactive metal enhances catalytic activity: NOx decomposition over silver–rhodium bimetallic surfaces. Surf Sci 601:L103–L108CrossRef
54.
González S, Sousa C, Illas F (2006) Promoter and poisoning effects on NO-catalyzed dissociation on bimetallic RhCu(111) surfaces. J Catal 239:431–440CrossRef
55.
Gonzalez S, Sousa C, Illas F (2005) Theoretical study of CO and NO chemisorption on RhCu(111) surfaces. J Phys Chem B 109:4654–4661CrossRef
56.
González S, Loffreda D, Sautet P, Illas F (2007) Theoretical study of NO dissociation on stepped Rh(221) and RhCu(221) surfaces. J Phys Chem C 111:11376–11383CrossRef
57.
Harada M, Asakura K, Toshima N (1993) Structural analysis of polymer-protected Pd/Rh bimetallic clusters by using EXAFS spectroscopy. Jpn J Appl Phys 32:451
58.
Ugalde M, Chavira E, Ochoa-Lara MT, Figueroa IA, Quintanar C, Tejeda A (2013) Synthesis by microwaves of bimetallic nano-rhodium-palladium. J Nanotechnol 2013:1–9CrossRef
59.
Delley B (2000) From molecules to solids with the DMol3 approach. J Chem Phys 113:7756–7764CrossRef
60.
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868CrossRef
61.
Delley B (1990) An all-electron numerical method for solving the local density functional for polyatomic molecules. J Chem Phys 92:508–517CrossRef
62.
Tkatchenko A, Scheffler M (2009) Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Phys Rev Lett 102:073005CrossRef
63.
Lopez N, Norskov JK (2002) Catalytic CO oxidation by a gold nanoparticle: a density functional study. J Am Chem Soc 124:11262–11263CrossRef
64.
Baraiya BA, Mankad V, Jha PK (2020) Uncovering the structural, electronic and vibrational properties of atomically precise PdmCun clusters and their interaction with CO2 molecule. Spectrochim Acta A Mol Biomol Spectrosc 229:117912
65.
Cantera-López H, Montejano-Carrizales JM, Aguilera-Granja F, Morán-López JL (2010) Theoretical study of bimetallic magnetic nanostructures: ConPdN-n, n = 0,1,...N, N = 3,5,7,13. Eur Phys J D 57:61–69CrossRef
66.
Jinlong Y, Toigo F, Kelin W, Manhong Z (1994) Anomalous symmetry dependence of Rh13 magnetism. Phys Rev B Condens Matter 50:7173–7176CrossRef
67.
Qiu G, Wang M, Wang G, Diao X, Zhao D, Du Z, Li Y (2008) Structure and electronic properties of Pd clusters and their interactions with single S atom studied by density-functional theory. J Mol Struct Theochem 861:131–136CrossRef
68.
Alonso JA, Girifalco LA (1979) Electronegativity scale for metals. Phys Rev B 19:3889–3895CrossRef
69.
Honkala K, Pirilä P, Laasonen K (2001) CO and NO adsorption and co-adsorption on the Pd(111) surface. Surf Sci 489:72–82CrossRef
70.
Jigato MP, Somasundram K, Termath V, Handy NC, King DA (1997) Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters. Surf Sci 380:83–90CrossRef
71.
Seyferth D (1978) Infrared and raman spectra of inorganic and coordination compounds. J Organomet Chem 156:C47–C48CrossRef
72.
Su B-F, Fu H-Q, Yang H-Q, Hu C-W (2015) Catalytic reduction of NO by CO on Rh4+ clusters: a density functional theory study. Catal Sci Technol 5:3203–3215CrossRef
73.
Chang CC, Ho JJ (2014) Catalytic enhancement in dissociation of nitric oxide over rhodium and nickel small-size clusters: a DFT study. Phys Chem Chem Phys 16:5393–5398CrossRef
Metadata
Title
Density functional theory studies on the structures and NO molecule adsorption and dissociation of RhmPdn (m + n = 13) clusters
Authors
Xiao-Xu Yang
Shao-Yi Wu
Tian-Hao Guo
Jie Su
Mei Wu
Qin-Sheng Zhu
Publication date
01-11-2023
Publisher
Springer Netherlands
Published in
Journal of Nanoparticle Research / Issue 11/2023
Print ISSN: 1388-0764
Electronic ISSN: 1572-896X
DOI
https://doi.org/10.1007/s11051-023-05884-2

Other articles of this Issue 11/2023

Journal of Nanoparticle Research 11/2023 Go to the issue

Research paper

Preparation and photoelectrochemical properties of TiO2/ZnO nanorod heterojunction arrays

Research paper

Construction of hydrophilic 4-sulfocalix[6]arene–functionalized carbon nanotubes decorated with AuPt bimetallic nanodendrites

Research paper

Hydrogel derived N, P co-doped 3D honeycomb-like nano porous carbon: CAMN6P-3 and its electrochemical properties

Review

Potential and risks of nanotechnology applications in COVID-19-related strategies for pandemic control

Research paper

A tool for preliminary health and safety risk assessment of activities involved with nanomaterials: design and validation

Research paper

Polyvinyl chloride grounded cobalt molybdophosphate nanocomposite membrane: comparative study of fixed charge density

Premium Partners

    Image Credits