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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References
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/D0DT00288G
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.1995.1324
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.1c02354
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/s10562-004-7918-4
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.5b08330
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.7b00547
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.2013.05.034
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/10.1063/1.458452
Delley B (2000) From molecules to solids with the DMol3 approach. J Chem Phys 113:7756–7764. https://doi.org/10.1063/1.1316015
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/C7NJ02436C
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/app9081666
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/D0CE00733A
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/10.1063/1.3382344
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.2003.08.009
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/B808341J
Heyd J, Scuseria GE, Ernzerhof M (2003) Hybrid functionals based on a screened Coulomb potential. J Chem Phys 118:8207–8215. https://doi.org/10.1063/1.1564060
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/La0.9Ba0.1AlO3-δ. Catal Today 352:192–197. https://doi.org/10.1016/j.cattod.2019.10.025
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.6b11613
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.6b03990
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/C39860001272
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/e2005-00106-9
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/10.1063/1.2191495
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.2016.09.027
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/s41467-021-22147-7
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/10.1063/1.2836797
Kuang X, Wang X, Liu G (2013) A density functional study on the AunAg (n = 1–12) alloy clusters. J Alloys Compd 570:46–56. https://doi.org/10.1016/j.jallcom.2013.03.172
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(23):12941–12948. https://doi.org/10.1021/acs.jpcc.5b01141
Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580–592. https://doi.org/10.1002/jcc.22885
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.9b08119
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/D0CP00880J
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.2013.10.020
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.2020.106245
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.2019.03.024
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 121:14147–14155
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/cr00088a005
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.200405436
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.199718081
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.8b02890
Torres MB (2005) Theoretical study of structural, electronic, and magnetic properties of AunM+ clusters (M=Sc, Ti, V, Cr, Mn, Fe, Au; n˂9). Phys Rev B 71:155412. https://doi.org/10.1103/PhysRevB.71.155412
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 Vn (n=2–13). J Comput Chem 33:1854–1861. https://doi.org/10.1002/jcc.23017
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.7b00591
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.9b02629
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.8b08575
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.0c01133
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.8b07538
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.5b02151
Zhu J, Cheng P, Wang N, Huang S (2015) Insight into the structural and electronic properties of Pd55-nNin (n = 0–55) clusters: a density functional theory study. Comput Theor Chem 1071:9–17. https://doi.org/10.1016/j.comptc.2015.08.010
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One of the authors of this paper (M. Ghaemi) recognizes the Iran National Science Foundation (INSF, Grant: 92005386) for paving the way to equip the computational software.
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Pangh, A., Ghaemi, M., Esrafili, M.D. et al. NO adsorption on Ni4M (M = Ni, Mo, Sc, and Y) nanoclusters: a DFT study. J Nanopart Res 24, 49 (2022). https://doi.org/10.1007/s11051-022-05405-7
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DOI: https://doi.org/10.1007/s11051-022-05405-7