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Journal of Nanoparticle Research

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01-03-2021 | Research paper

NO adsorption on Ni₄M (M = Ni, Mo, Sc, and Y) nanoclusters: a DFT study

Authors: Abdolhakim Pangh, Mehdi Ghaemi, Mehdi D. Esrafili, Mohammad Shakeri

Published in: Journal of Nanoparticle Research | Issue 3/2022

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Abstract

Density functional theory (DFT) calculations were used to investigate the adsorption of the NO molecule onto metallic Ni₄M clusters (M = Ni, Mo, Sc, and Y). The goal of this study is to see if these clusters can activate NO molecules. The DFT computations are carried out using the B3PW91 functional and the LANL2DZ basis set for metal atoms, and the 6–311 + G* basis set for N and O atoms. According to molecular dynamic simulations, all of the Ni₄M nanoclusters are stable at T = 300 K. Unlike Ni₄Mo, the incorporation of Sc and Y impurities into Ni₅ cluster is a thermodynamically favorable process. The results show that NO adsorption via its nitrogen is more energetically preferable to that via its oxygen atom. Furthermore, the adsorption of NO molecule on the Ni₄Mo cluster is stronger than that on other clusters. In all of the complexes examined, NO binding causes a substantial redshift in the N‒O harmonic stretching frequency. Natural bond orbital analysis indicates that NO binding is followed by a significant charge transfer from the cluster to the NO molecule, which accounts for N‒O bond lengthening and redshifting. The nature of the interaction between the NO molecule and the Ni₄M clusters is investigated, and it is concluded that the interaction is more than just charge transfer, with significant contributions from inductive and electrostatic interactions.

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Amorim RV, Batista KEA, Nagurniak GR, Orenha RP, Parreira RLT, Piotrowski MJ (2020) CO, NO, and SO adsorption on Ni Nanoclusters: a DFT investigation. Dalton Trans 49:6407–6417. https://doi.org/10.1039/D0DT00288GCrossRef

Aylor AW, Larsen SC, Reimer JA, Bell AT (1995) An infrared study of NO decomposition over Cu-ZSM-5. J Catal 157:592–602. https://doi.org/10.1006/jcat.1995.1324CrossRef

Baraiya BA, Tanna H, Mankad V, Jha PK (2021) Dressing of Cu atom over nickel cluster stimulating the poisoning-free CO oxidation: an ab initio study. J Phys Chem A 125(24):5256–5272. https://doi.org/10.1021/acs.jpca.1c02354CrossRef

Chau T-D, Bocarmé TV, Kruse N (2004) Formation of N2O and (NO)2 during NO adsorption on Au 3D Crystals. Catal Lett 98:85–87. https://doi.org/10.1007/s10562-004-7918-4CrossRef

Chaves AS, Piotrowski MJ, Sobrinho DG, Da Silva JLF (2015) Theoretical investigation of the adsorption properties of CO, NO, and OH on monometallic and bimetallic 13-Atom clusters: the example of Cu₁₃, Pt₇Cu₆, and Pt₁₃. J Phys Chem A 119:11565–11573. https://doi.org/10.1021/acs.jpca.5b08330CrossRef

Chun HJ, Apaja V, Clayborne A, Honkala K, Greeley J (2017) Atomistic insights into nitrogen-cycle electrochemistry: a combined DFT and kinetic Monte Carlo analysis of NO electrochemical reduction on Pt (100). ACS Catal 7:3869–3882. https://doi.org/10.1021/acscatal.7b00547CrossRef

Computational chemistry comparison and benchmark database (cccbdb) (n.d.). http://cccbdb.nist.gov

Das NK, Shoji T (2013) A first-principles study of structure, orbital interactions and atomic oxygen and OH adsorption on Mo-, Sc- and Y-doped nickel bimetallic clusters. J Alloys Compd 580:37–54. https://doi.org/10.1016/j.jallcom.2013.05.034CrossRef

Delley B (1990) An all-electron numerical method for solving the local density functional for polyatomic molecules. J Chem Phys 92:508–517. https://doi.org/10.1063/1.458452CrossRef

Delley B (2000) From molecules to solids with the DMol³ approach. J Chem Phys 113:7756–7764. https://doi.org/10.1063/1.1316015CrossRef

Esrafili MD, Saeidi N (2017) Catalytic reduction of NO by CO molecules over Ni-doped graphene: a DFT investigation. New J Chem 41:13149–13155. https://doi.org/10.1039/C7NJ02436CCrossRef

Ferrari P, Janssens E (2019) Relative stability of small silver, platinum, and palladium doped gold cluster cations. Appl Sci 9:1666. https://doi.org/10.3390/app9081666CrossRef

Ferrari P, Libeert P, Tam PN, Janssens E (2020) Interaction of carbon monoxide with doped metal clusters. Cryst Eng Comm 22:4807–4815. https://doi.org/10.1039/D0CE00733ACrossRef

Frisch MJ, Trucks GW, Schlegel HB et al (2009) Gaussian Inc, Wallingford

Grant L, Schneider T (2013) Air pollution by nitrogen oxides. Elsevier, Amsterdam

Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parameterization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104. https://doi.org/10.1063/1.3382344CrossRef

Groothaert MH, Lievens K, Leeman H, Weckhuysen BM, Schoonheydt RA (2003) An operando optical fiber UV–Vis spectroscopic study of the catalytic decomposition of NO and N₂O over Cu-ZSM-5. J Catal 220:500–512. https://doi.org/10.1016/j.jcat.2003.08.009CrossRef

Gruene P, Fielicke A, Meijer G, Rayner DM (2008) The adsorption of CO on group 10 (Ni, Pd, Pt) transition-metal clusters. Phys Chem Chem Phys 10:6144–6149. https://doi.org/10.1039/B808341JCrossRef

Heyd J, Scuseria GE, Ernzerhof M (2003) Hybrid functionals based on a screened Coulomb potential. J Chem Phys 118:8207–8215. https://doi.org/10.1063/1.1564060CrossRef

Higo T, Omori Y, Shigemoto A, Ueno K, Ogo S, Sekine Y (2020) Promotive effect of H₂O on low-temperature NO reduction by CO over Pd/La_0.9Ba_0.1AlO_3-δ. Catal Today 352:192–197. https://doi.org/10.1016/j.cattod.2019.10.025CrossRef

Hirabayashi S, Ichihashi M (2017) Effects of second-metal (Al, V, Co) doping on the NO reactivity of small rhodium cluster cations. J Phys Chem A 121:2545–2551. https://doi.org/10.1021/acs.jpca.6b11613CrossRef

Imyen T, Yigit N, Dittanet P, Barrabes N, Föttinger K, Rupprechter G, Kongkachuichay P (2015) Characterization of Cu-Zn/core-shell Al-MCM-41 as a catalyst for reduction of NO: effect of Zn promote. Ind Eng Chem Res 55:13050–13061. https://doi.org/10.1021/acs.iecr.6b03990CrossRef

Iwamoto M, Furukawa H, Mine Y, Uemura F, Mikuriya SI, Kagawa S (1986) Copper (II) ion-exchanged ZSM-5 zeolites as highly active catalysts for direct and continuous decomposition of nitrogen monoxide. J Chem Soc Chem Commun 16:1272–1273. https://doi.org/10.1039/C39860001272CrossRef

Janssens E, Neukermans S, Wang X, Veldeman N, Silverans RE, Lievensa P (2005) Stability patterns of transition metal doped silver clusters: dopant- and size-dependent electron delocalization. Eur Phys J D 34:23–27. https://doi.org/10.1140/epjd/e2005-00106-9CrossRef

Janssens E, Hou XJ, Nguyen MT, Lievens P (2006) The geometric, electronic, and magnetic properties of Ag 5 X + (X = Sc, Ti, V, Cr, Mn, Fe Co, and Ni) clusters. J Chem Phys 124:184319. https://doi.org/10.1063/1.2191495CrossRef

Kamai R, Nakanishi S, Hashimoto K, Kamiya K (2017) Selective electrochemical reduction of nitrogen oxides by covalent triazine frameworks modified with single Pt atoms. J Electroanal Chem 800:54–59. https://doi.org/10.1016/j.jelechem.2016.09.027CrossRef

Kim DH, Ringe S, Kim H, Kim S, Kim B, Bae G, Oh HS, Jaouen F, Kim W, Kim H, Choi CH (2021) Selective electrochemical reduction of nitric oxide to hydroxylamine by atomically dispersed iron catalyst. Nat Commun 12:1–11. https://doi.org/10.1038/s41467-021-22147-7CrossRef

Komen CV, Thurber A, Reddy KM, Hays J, Punnoose A (2008) Structure–magnetic property relationship in transition metal ( M = V, Cr, Mn, Fe Co, Ni) doped SnO2 nanoparticles. J Appl Phys 103:07D141. https://doi.org/10.1063/1.2836797CrossRef

Kuang X, Wang X, Liu G (2013) A density functional study on the Au_nAg (n = 1–12) alloy clusters. J Alloys Compd 570:46–56. https://doi.org/10.1016/j.jallcom.2013.03.172CrossRef

Liu X, Tian D, Ren S, Meng C (2015) Structure sensitivity of NO adsorption-dissociation on Pd_n (n=8, 13,19, 25) clusters. J Phys Chem C 119(23):12941–12948. https://doi.org/10.1021/acs.jpcc.5b01141CrossRef

Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580–592. https://doi.org/10.1002/jcc.22885CrossRef

Matsumura Y, Koda Y, Yamada H, Shigetsu M, Takami A, Ishimoto T, Kai H (2020) Experimental and computational studies of CO and NO adsorption properties on Rh-based single nanosized catalysts. J Phys Chem C 124:2953–2960. https://doi.org/10.1021/acs.jpcc.9b08119CrossRef

Mendes PCD, Ocampo-Restrepo VK, Da Silva JLF (2020) Ab initio investigation of quantum size effects on the adsorption of CO₂, CO, H₂O, and H₂ on transition metal particles. Phys Chem Chem Phys 22:8998–9008. https://doi.org/10.1039/D0CP00880JCrossRef

Mondal K, Manna D, Ghanty TK, Banerjee A (2014) Significant modulation of CO adsorption on bimetallic Au₁₉Li cluster. Chem Phys 428:75–81. https://doi.org/10.1016/j.chemphys.2013.10.020CrossRef

Pangh A (2020) Catalytic cleavage of CO₂ on bimetallic Ni₄M (M = Ni, Mo, Sc, and Y) nanoclusters: a DFT study. Catal Commun 149:106245. https://doi.org/10.1016/j.catcom.2020.106245CrossRef

Pangh A, Behzadi H, Ghaemi M, Sadani S (2019) Density functional theory study of the CO adsorption on Ni₄M (M=Mo, Sc, and Y) nanoclusters. Comput Theor Chem 1155:47–55. https://doi.org/10.1016/j.comptc.2019.03.024CrossRef

Prates LM, Ferreira GB, Carneiro JWM, Almeida WB, Cruz MTM (2017) Effect of the metal-support interaction on the adsorption of NO on Pd₄-Al₂O₃: a DFT and NBO Study. J Phys Chem C 121:14147–14155CrossRef

Reed AE, Curtiss LA, Weinhold F (1988) Intermolecular Interactions from a natural bond orbital, donor-acceptor viewpoint. Chem Rev 88:899–926. https://doi.org/10.1021/cr00088a005CrossRef

Rollmann G, Sahoo S, Entel P (2004) Structural and magnetic properties of Fe–Ni clusters. Phys Stat Sol A 201:3263–3270. https://doi.org/10.1002/pssa.200405436CrossRef

Savin A, Nesper R, Wengert S, Fässler TF (1997) ELF: The electron localization function. Angew Chem Int Ed 36:1808–1832. https://doi.org/10.1002/anie.199718081CrossRef

Takagi N, Ishimura K, Miura H, Shishido T, Fukuda R, Ehara M, Sakaki S (2019) Catalysis of Cu cluster for NO reduction by CO: theoretical insight into the reaction mechanism. ACS Omega 4:2596–2609. https://doi.org/10.1021/acsomega.8b02890CrossRef

Torres MB (2005) Theoretical study of structural, electronic, and magnetic properties of Au_nM⁺ clusters (M=Sc, Ti, V, Cr, Mn, Fe, Au; n˂9). Phys Rev B 71:155412. https://doi.org/10.1103/PhysRevB.71.155412CrossRef

Vallero D (2014) Fundamentals of air pollution. Academic Press, Cambridge

Wu G, Yang M, Guo M, Wang J (2012) Comparative DFT study of N₂ and NO adsorption on vanadium clusters V_n (n=2–13). J Comput Chem 33:1854–1861. https://doi.org/10.1002/jcc.23017CrossRef

Yamagishi Y, Miyajima K, Kudoh S, Mafuné F, (2017) Catalytic decomposition of NO by cationic platinum oxide cluster Pt₃O₄⁺. J Phys Chem Lett 8:2143–2147. https://doi.org/10.1021/acs.jpclett.7b00591CrossRef

Yamaguchi M, Mafuné F, (2019) Adsorption and desorption of NO and NO₂ molecules on gold cluster anions observed by thermal desorption spectrometry. J Phys Chem C 123:15575–15581. https://doi.org/10.1021/acs.jpcc.9b02629CrossRef

Yamaguchi M, Kudoh S, Miyajima K, Lushchikova OV, Bakker JM, Mafune F (2019) Tuning the dissociative action of cationic Rh clusters toward NO by substituting a single Ta atom. J Phys Chem C 123:3476–3481. https://doi.org/10.1021/acs.jpcc.8b08575CrossRef

Yamaguchi M, Zhang Y, Kudoh S, Koyama K, Lushchikova OV, Bakker JM, Mafune F (2020) Oxophilicity as a descriptor for NO cleavage efficiency over group IX metal clusters. J Phys Chem Lett 11:4408–4412. https://doi.org/10.1021/acs.jpclett.0c01133CrossRef

Yang Y, Reber AC, Gilliland SE, Castano CE, Gupton BF, Khanna SN (2018) Donor/acceptor concepts for developing efficient Suzuki cross- coupling catalysts using graphene-supported Ni, Cu, Fe, Pd, and bimetallic Pd/Ni clusters. J Phys Chem C 122:25396–25403. https://doi.org/10.1021/acs.jpcc.8b07538CrossRef

Yong Y, Li C, Li X, Li T, Cui H, Lv S (2015) Ag₇Au₆ cluster as a potential gas sensor for CO, HCN, and NO detection. J Phys Chem C 119:7534–7540. https://doi.org/10.1021/acs.jpcc.5b02151CrossRef

Zhu J, Cheng P, Wang N, Huang S (2015) Insight into the structural and electronic properties of Pd_55-nNi_n (n = 0–55) clusters: a density functional theory study. Comput Theor Chem 1071:9–17. https://doi.org/10.1016/j.comptc.2015.08.010CrossRef

Title: NO adsorption on Ni4M (M = Ni, Mo, Sc, and Y) nanoclusters: a DFT study
Authors: Abdolhakim Pangh
Mehdi Ghaemi
Mehdi D. Esrafili
Mohammad Shakeri
Publication date: 01-03-2021
Publisher: Springer Netherlands
Published in: Journal of Nanoparticle Research / Issue 3/2022
Print ISSN: 1388-0764
Electronic ISSN: 1572-896X
DOI: https://doi.org/10.1007/s11051-022-05405-7

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