Abstract
The potential capacities of bimetallic nanoclusters, constituted by Fe doped with metal atoms of Cu, Ni and Pd, for the H3AsO3 adsorption and reduction, were studied by density functional theory calculations. Both the pure Fe nanocluster and the one doped with a Ni atom on an edge, show greater adsorbent and reducing capacities than the others substrates. Then, the structural and electronic properties of bimetallic core–shell nanoparticles constituted by 80 atoms were also studied. The highest adsorption capacity was found on cFe/sNi core–shell nanoparticle, decreasing the activity in this order: cFe/sNi > cNi/sFe > cFe/sCu > cCu/sFe. The interaction found between the atom of As and the surface atom of Ni coincides with a significant hybridization between the s–p As states and the sp and d bands of the metal atom. The charge transfer from the core atoms to the surface generates a charge accumulation on the cFe/sNi surface, and a surface–subsurface dipole. We have also observed that higher adsorption energies correspond linearly with more pronounced displacement of the d band center from the Fermi level. Finally, we want to highlight the reductive capacity of this material (cFe/sNi) to adsorption Arsenious acid, which is certainly favorable for the immobilization of this pollutant.
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References
Alfonso, L.L., Fuente, S., Branda, M.M.: Applied surface science electronic and magnetic properties of the adsorption of As harmful species on zero-valent Fe surfaces, clusters and nanoparticules. Appl. Surf. Sci. 465, 715–723 (2019). https://doi.org/10.1016/j.apsusc.2018.09.199
Allred, A.L.: Electronegativity values from termochemical data. Inorg. Nucl. Chem. 17, 215–221 (1961). https://doi.org/10.1016/0022-1902(61)80142-5
Babaee, Y., Mulligan, C.N., Rahaman, M.S.: Removal of arsenic (III) and arsenic (V) from aqueous solutions through adsorption by Fe/Cu nanoparticles. J. Chem. Technol. Biotechnol. 93, 63–71 (2018). https://doi.org/10.1002/jctb.5320
Blöchl, P.: Projector augmented wave method. Phys. Rev. B Condens. Matter. Mater. Phys. 50(24), 17953–17979 (1994). https://doi.org/10.1103/PhysRevB.48.13115
Chekli, L., Bayatsarmadi, B., Sekine, R., Sarkar, B., Shen, A.M., Scheckel, K.G., Skinner, W., Naidu, R., Shon, H.K., Lombi, E., Donner, E.: Analytical characterisation of nanoscale zero-valent iron: a methodological review. Anal. Chim. Acta 903, 13–35 (2016). https://doi.org/10.1016/j.aca.2015.10.040
Cho, Y., Choi, S.: Chemosphere degradation of PCE, TCE and 1, 1, 1-TCA by nanosized FePd bimetallic particles under various experimental conditions. Chemosphere 81, 940–945 (2010). https://doi.org/10.1016/j.chemosphere.2010.07.054
Clare, M., Escano, S., Nakanishi, H., Kasai, H.: Spin-polarized density functional theory study of reactivity of diatomic molecule on bimetallic system: the case of O2 dissociative adsorption on Pt monolayer on Fe (001). J. Phys. Chem. A (2009). https://doi.org/10.1021/jp9030267
Fernandes, F.W., Campos, T.M.B., Cividanes, L.S., Simonetti, E.A.N., Thim, G.P.: Adsorbed water on iron surface by molecular dynamics. Appl. Surf. Sci. 362, 70–78 (2016). https://doi.org/10.1016/j.apsusc.2015.11.143
Ferrando, R., Jellinek, J., Johnston, R.L.: Nanoalloys: from theory to applications of alloy clusters and nanoparticles. Chem. Rev. 108, 845–910 (2008). https://doi.org/10.1021/cr040090g
Florez, E., Mondrago, F., Fuentealba, P.: Effect of Ni and Pd on the geometry, electronic properties, and active sites of copper clusters. J. Phys. Chem. B (2006). https://doi.org/10.1021/jp060521u
Gai, C., Zhang, F., Yang, T., Liu, Z., Jiao, W., Peng, N., Liu, T., Lang, Q., Xia, Y.: Hydrochar supported bimetallic Ni-Fe nanocatalysts with tailored composition, size and shape for improved biomass steam reforming performance. Green Chem. 20, 2788–2800 (2018). https://doi.org/10.1039/c8gc00433a
Grimme, S.: Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27, 1787–1799 (2006). https://doi.org/10.1002/jcc
Hacene, M., Anciaux-Sedrakian, A., Rozanska, X., Klahr, D., Guignon, T., Fleurat-Lessard, P.: Accelerating VASP electronic structure calculations using graphic processing units. J. Comput. Chem. 33, 2581–2589 (2012). https://doi.org/10.1002/jcc.23096
Hammer, B., Nørskov, J.K.: Theoretical surface science and catalysis—calculations and concepts. Adv. Catal. (2000). https://doi.org/10.1016/s0360-0564(02)45013-4
Hao, L., Liu, M., Wang, N., Li, G.: A critical review on arsenic removal from water using iron-based adsorbents. RSC Adv. 8, 39545–39560 (2018). https://doi.org/10.1039/c8ra08512a
Huo, L., Zeng, X., Su, S., Bai, L., Wang, Y.: Enhanced removal of As (V) from aqueous solution using modified hydrous ferric oxide nanoparticles. Sci. Rep. 7, 1–12 (2017). https://doi.org/10.1038/srep40765
Hutchinson, M., Widom, M.: VASP on a GPU: application to exact-exchange calculations of the stability of elemental boron. Comput. Phys. Commun. 183, 1422–1426 (2012). https://doi.org/10.1016/j.cpc.2012.02.017
Khan, I., Saeed, K., Khan, I.: Nanoparticles: properties, applications and toxicities. Arab. J. Chem. (2017). https://doi.org/10.1016/j.arabjc.2017.05.011
Kim, D., Resasco, J., Yu, Y., Asiri, A.M., Yang, P.: Synergistic geometric and electronic effects for electrochemical reduction of carbon dioxide using gold–copper bimetallic nanoparticles. Nat. Commun. (2014). https://doi.org/10.1038/ncomms5948
Kokalj, A.: Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale. Comput. Mater. Sci. 28, 155–168 (2003). https://doi.org/10.1016/S0927-0256(03)00104-6
Kresse, G., Hafner, J.: Ab initio molecular dynamics for open-shell transition metals. Phys. Rev. B 48, 48–51 (1993). https://doi.org/10.1103/PhysRevB.48.13115
Kresse, G., Joubert, D.: From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59(3), 11–19 (1999). https://doi.org/10.1103/PhysRevB.59.1758
Ling, L., Zhang, W.X.: Sequestration of arsenate in Zero-valent iron nanoparticles: visualization of intraparticle reactions at angstrom resolution. Environ. Sci. Technol. Lett. 1, 305–309 (2014). https://doi.org/10.1021/ez5001512
Liu, L., Corma, A.: Metal catalysts for heterogeneous catalysis: from single atoms to nanoclusters and nanoparticles. Chem. Rev. 118, 4981–5079 (2018). https://doi.org/10.1021/acs.chemrev.7b00776
Lowdin, P.: On the nonorthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals. J. Chem. Phys. (1950). https://doi.org/10.1063/1.1747632
Mandal, B.K., Suzuki, K.T.: Arsenic round the world: a review. Talanta 58, 201–235 (2002). https://doi.org/10.1016/S0039-9140(02)00268-0
Mendoza-Pérez, R., Guisbiers, G.: Bimetallic Pt-Pd nano-catalyst: size, shape and composition matter. Nanotechnology (2019). https://doi.org/10.1088/1361-6528/ab1759
Methfessel, M., Paxton, A.T.: High-precision sampling for Brillouin-zone integration in metals. Phys. Rev. B 40, 3616–3621 (1989). https://doi.org/10.1103/PhysRevB.40.3616
Momma, K., Izumi, F.: VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44, 1272–1276 (2011). https://doi.org/10.1107/S0021889811038970
Otero, G.S., Pascucci, B., Branda, M.M., Miotto, R., Belelli, P.G.: Evaluating the size of Fe nanoparticles for ammonia adsorption and dehydrogenation. Comput. Mater. Sci. 124, 220–227 (2016). https://doi.org/10.1016/j.commatsci.2016.07.040
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(3), 3865–3868 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
Saif, S., Tahir, A., Chen, Y.: Green synthesis of iron nanoparticles and their environmental applications and implications. Nanomaterials (2016). https://doi.org/10.3390/nano6110209
Sepúlveda, P., Rubio, M.A., Baltazar, S.E., Rojas-Nunez, J., Sánchez Llamazares, J.L., Garcia, A.G., Arancibia-Miranda, N.: As(V) removal capacity of FeCu bimetallic nanoparticles in aqueous solutions: the influence of Cu content and morphologic changes in bimetallic nanoparticles. J. Colloid Interface Sci. 524, 177–187 (2018). https://doi.org/10.1016/j.jcis.2018.03.113
Sharma, G., Kumar, A., Sharma, S., Naushad, M., Dwivedi, R.P., Alothman, Z.A., Mola, G.T.: A review on the advancement of nanoparticles and their composites: synthesis and applications. J. King Saud Univ. Sci. 31, 143–284 (2017). https://doi.org/10.1016/j.jksus.2017.06.012
Sidhu, M.S., Desai, K.P., Lynch, H.N., Rhomberg, L.R., Beck, B.D., Venditti, F.J.: Mechanisms of action for arsenic in cardiovascular toxicity and implications for risk assessment. Toxicology 331, 78–99 (2015). https://doi.org/10.1016/j.tox.2015.02.008
Singh, R., Kroll, P.: Structural, electronic, and magnetic properties of 13-, 55-, and 147-atom clusters of Fe Co, and Ni: a spin-polarized density functional study. Phys. Rev. B (2008). https://doi.org/10.1103/physrevb.78.245404
Srinoi, P., Chen, Y.-T., Vittur, V., Marquez, M., Lee, T.: Bimetallic nanoparticles: enhanced magnetic and optical properties for emerging biological applications. Appl. Sci. 8, 1106 (2018). https://doi.org/10.3390/app8071106
Tahmasebi, S., Jerkiewicz, G., Baranton, S., Coutanceau, C., Furuya, Y., Ohma, A.: C: surfaces, interfaces, porous materials, and catalysis how stable are spherical platinum nanoparticles applicable to fuel cells? How stable are spherical platinum nanoparticles applicable to fuel cells? Poitiers (2018). https://doi.org/10.1021/acs.jpcc.7b10617
Tang, W., Sanville, E., Henkelman, G.: A grid-based Bader analysis algorithm without lattice bias. J. Phys. Condens. Matter. (2009). https://doi.org/10.1088/0953-8984/21/8/084204
Teeriniemi, J., Melander, M., Lipasti, S., Hatz, R., Laasonen, K.: Fe-Ni nanoparticles: a multiscale first-principles study to predict geometry, structure, and catalytic activity. J. Phys. Chem. C 121, 1667–1674 (2017). https://doi.org/10.1021/acs.jpcc.6b10926
Watts, H., Tribe, L., Kubicki, J.: Arsenic adsorption onto minerals: connecting experimental observations with density functional theory calculations. Minerals 4, 208–240 (2014). https://doi.org/10.3390/min4020208
Wu, C., Tu, J., Liu, W., Zhang, J., Chu, S., Lu, G., Lin, Z., Dang, Z.: The double influence mechanism of pH on arsenic removal by nano zero valent iron: electrostatic interactions and the corrosion of Fe0. Environ. Sci. Nano 4, 1544–1552 (2017). https://doi.org/10.1039/c7en00240h
Zhao, Y., Wang, Y., Ran, F., Cui, Y., Liu, C., Zhao, Q., Gao, Y., Wang, D.: A comparison between sphere and rod nanoparticles regarding their in vivo biological behavior and pharmacokinetics. Sci. Rep. (2017). https://doi.org/10.1038/s41598-017-03834-2
Zou, Y., Wang, X., Khan, A., Wang, P., Liu, Y., Alsaedi, A., Hayat, T., Wang, X.: Environmental remediation and application of nanoscale zero-valent iron and its composites for the removal of heavy metal ions: a review. Environ. Sci. Technol. 50, 7290–7304 (2016). https://doi.org/10.1021/acs.est.6b01897
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The authors are grateful for financial support by CONICET and the PICT 2014 – 1778.
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Alfonso Tobón, L.L., Branda, M.M. Predicting the adsorption capacity of iron nanoparticles with metallic impurities (Cu, Ni and Pd) for arsenic removal: a DFT study. Adsorption 26, 127–139 (2020). https://doi.org/10.1007/s10450-019-00177-4
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DOI: https://doi.org/10.1007/s10450-019-00177-4