A DFT study on Ni-Ru core–shell nanoparticles: structure, stability, electronic and magnetic properties
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OpenAlex topics: nanoparticles nucleation surface interactions · Chemical and Physical Properties of Materials · Semiconductor materials and interfaces
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References (50)
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1. El-Toni AM, Habila MA, Labis JP, ALOthman ZA, Alhoshan M, Elzatahry AA, Zhang F (2016) Design, synthesis and applications of core-shell, hollow core, and nanorattle multifunctional nanostructures. Nanoscale 8:2510–2531. https://doi.org/10.1039/c5nr07004j10.1039/c5nr07004j ↗
2. Panday R, Poudel AJ, Li X, Adhikari M, Ullah MW, Yang G (2018) Amphiphilic core-shell nanoparticles: synthesis, biophysical properties, and applications. Colloids Surf B Biointerfaces 172:68–81. https://doi.org/10.1016/j.colsurfb.2018.08.01910.1016/j.colsurfb.2018.08.019 ↗
3. Gopal L, Sudarshan T (2023) Core shell particles. Surf Eng 38:675–679. https://doi.org/10.1080/02670844.2022.217055010.1080/02670844.2022.2170550 ↗
4. Ghosh Chaudhuri R, Paria S (2012) Core/Shell nanoparticles: classes, properties, synthesis mechanisms, characterization, and applications. Chem Rev 112:2373–2433. https://doi.org/10.1021/cr100449n10.1021/cr100449n ↗
5. Oldenburg SJ, Averitt RD, Westcott SL, Halas NJ (1998) Nanoengineering of optical resonances. Chem Phys Lett 288:243–247. https://doi.org/10.1016/S0009-2614(98)00277-210.1016/S0009-2614(98)00277-2 ↗
6. Wei SY, Wang Q, Zhu JH, Sun LY, Lin HF, Guo ZH (2011) Multifunctional composite core-shell nanoparticles. Nanoscale 3:4474–4502. https://doi.org/10.1039/c1nr11000d10.1039/c1nr11000d ↗
7. Zhu C, Yue HF, Jia JQ, Rueping M (2021) Nickel-catalyzed C-heteroatom cross-coupling reactions under mild conditions via facilitated reductive elimination. Angew Chem Int Ed 60:17810–17831. https://doi.org/10.1002/anie.20201385210.1002/anie.202013852 ↗
8. Diccianni JB, Diao TN (2019) Mechanisms of nickel-catalyzed cross-coupling reactions. Trends Chem 1:830–844. https://doi.org/10.1016/j.trechm.2019.08.00410.1016/j.trechm.2019.08.004 ↗
9. Wang X, Dai YJ, Gong HG (2016) Nickel-catalyzed reductive couplings. Top Curr Chem 374:43. https://doi.org/10.1007/s41061-016-0042-210.1007/s41061-016-0042-2 ↗
10. Son SU, Jang Y, Park J, Na HB, Park HM, Yun HJ, Lee J, Hyeon T (2004) Designed synthesis of atom-economical Pd/Ni bimetallic nanoparticle-based catalysts for sonogashira coupling reactions. J Am Chem Soc 126:5026–5027. https://doi.org/10.1021/ja039757r10.1021/ja039757r ↗
11. Sao-Joao S, Giorgio S, Penisson JM, Chapon C, Bourgeois S, Henry C (2005) Structure and deformations of Pd-Ni core-shell nanoparticles. J Phys Chem B 109:342–347. https://doi.org/10.1021/jp040473i10.1021/jp040473i ↗
12. Guo L, Li AX, An XY, Cao ZR, Liu NY (2015) Catalytic activity of TM@Cu12 core shell nanoclusters for water gas shift reaction. Int J Hydrogen Energy 40:8330–8340. https://doi.org/10.1016/j.ijhydene.2015.04.12010.1016/j.ijhydene.2015.04.120 ↗
13. Zhang LY, Meng Y, Yang JM, Shen H, Yang CF, Xie B, Xia SJ (2021) Theoretical study on dry reforming of methane catalyzed by Cu12M (M = Cu, Fe Co, Ni) core-shell bimetallic clusters. Fuel 303:121263. https://doi.org/10.1016/j.fuel.2021.12126310.1016/j.fuel.2021.121263 ↗
14. Yang ZM, Wang Q, Shan XY, Li WQ, Chen GH, Zhu HJ (2015) DFT study of Fe-Ni core-shell nanoparticles: stability, catalytic activity, and interaction with carbon atom for single-walled carbon nanotube growth. J Chem Phys 142:074306. https://doi.org/10.1063/1.490789710.1063/1.4907897 ↗
15. Chen SJ, Chen X, Zhang H (2017) Probing the activity of Ni13, Cu13, and Ni12Cu clusters towards the ammonia decomposition reaction by density functional theory. J Mater Sci 52:3162–3168. https://doi.org/10.1007/s10853-016-0605-110.1007/s10853-016-0605-1 ↗
16. Chen X, Zhou JW, Chen SJ, Zhang H (2018) Catalytic performance of M@Ni (M = Fe, Ru, Ir) core-shell nanoparticles towards ammonia decomposition for COx-free hydrogen production. J Nanopart Res 20:148. https://doi.org/10.1007/s11051-018-4253-z10.1007/s11051-018-4253-z ↗
17. Han MR, Zhou YN, Zhou X, Chu W (2019) Tunable reactivity of MNi12 (M = Fe Co, Cu, Zn) nanoparticles supported on graphitic carbon nitride in methanation. Acta Phys-Chim Sin 35:850–857. https://doi.org/10.3866/PKU.WHXB20181104010.3866/PKU.WHXB201811040 ↗
18. Xu HY, Zhu JZ, Zou CH, Zhang FP, Ming DM, Guan DQ, Ma L (2023) Theoretical design of core-shell 3d-metal nanoclusters for efficient hydrogen-evolving reaction. Energy Fuels 37:16781–16789. https://doi.org/10.1021/acs.energyfuels.3c0244810.1021/acs.energyfuels.3c02448 ↗
19. Nareddy P, Jordan F, Szostak M (2017) Recent developments in ruthenium-catalyzed C-H arylation: array of mechanistic manifolds. ACS Catal 7:5721–5745. https://doi.org/10.1021/acscatal.7b0164510.1021/acscatal.7b01645 ↗
20. Shan CH, Zhu L, Qu LB, Bai RP, Lan Y (2018) Mechanistic view of Ru-catalyzed C-H bond activation and functionalization: computational advances. Chem Soc Rev 47:7552–7576. https://doi.org/10.1039/c8cs00036k10.1039/c8cs00036k ↗
21. Cao N, Su J, Luo W, Cheng GZ (2014) Hydrolytic dehydrogenation of ammonia borane and methylamine borane catalyzed by graphene supported Ru@Ni core-shell nanoparticles. Int J Hydrogen Energy 39:426–435. https://doi.org/10.1016/j.ijhydene.2013.10.05910.1016/j.ijhydene.2013.10.059 ↗
22. Mahmoodi R, Chalani M, Hosseini MG, Darbandi M (2020) Novel electrocatalysts for borohydride fuel cells: enhanced power generation by optimizing anodic core-shell nanoparticles on reduced graphene oxide. New J Chem 44:11974–11987. https://doi.org/10.1039/d0nj01561j10.1039/d0nj01561j ↗
23. Li SS, Gong DD, Tang HG, Ma Z, Liu ZT, Liu Y (2018) Preparation of bimetallic Ni@Ru nanoparticles supported on SiO2 and their catalytic performance for CO methanation. Chem Eng J 334:2167–2178. https://doi.org/10.1016/j.cej.2017.11.12410.1016/j.cej.2017.11.124 ↗
24. Mehravar S, Fatemi S, Komiyama M (2020) Highly selective hydrogen production from propane by Ru-Ni core-shell nanocatalyst deposited on reduced graphene oxide by sequential chemical vapor deposition. Int J Energy Res 44:8000–8013. https://doi.org/10.1002/er.554110.1002/er.5541 ↗
25. Crisafulli C, Scirè S, Maggiore R, Minicò S, Galvagno S (1999) CO2 reforming of methane over Ni-Ru and Ni-Pd bimetallic catalysts. Catal Lett 59:21–26. https://doi.org/10.1023/A:101903141271310.1023/A:1019031412713 ↗
26. Pingali KC, Deng SG, Rockstraw DA (2008) Direct synthesis of Ru-Ni core-and-shell nanoparticles by spray-pyrolysis: effects of temperature and precursor constituent ratio. Powder Technol 183:282–289. https://doi.org/10.1016/j.powtec.2007.07.02610.1016/j.powtec.2007.07.026 ↗
27. Pingali KC, Deng SG, Rockstraw DA (2008) Synthesis and thermal stability of carbon-supported Ru-Ni core-and-shell nanoparticles. Powder Technol 187:19–26. https://doi.org/10.1016/j.powtec.2007.12.01810.1016/j.powtec.2007.12.018 ↗
28. Deng SG, Pingali KC, Rockstraw DA (2008) Synthesis of Ru-Ni core-shell nanoparticles for potential sensor applications. IEEE Sens J 8:730–734. https://doi.org/10.1109/JSEN.2008.92304110.1109/JSEN.2008.923041 ↗
29. Chen GZ, Desinan S, Nechache R, Rosei R, Rosei F, Ma DL (2011) Bifunctional catalytic/magnetic Ni@Ru core-shell nanoparticles. Chem Commun 47:6308–6310. https://doi.org/10.1039/c1cc10619h10.1039/c1cc10619h ↗
30. Wang Q, Wang XY, Liu JL, Yang YH (2017) Cu-Ni core-shell nanoparticles: structure, stability, electronic, and magnetic properties: a spin-polarized density functional study. J Nanopart Res 19:25. https://doi.org/10.1007/s11051-016-3731-410.1007/s11051-016-3731-4 ↗
31. Wang Q, Lu XF, Zhen YZ, Li WQ, Chen GH, Yang YH (2018) Structure, stability, electronic, magnetic, and catalytic properties of monometallic Pd-Au, and bimetallic Pd Au core-shell nanoparticles. J Chem Phys 149:244307. https://doi.org/10.1063/1.506633210.1063/1.5066332 ↗
32. Xu HY, Liu PF, Zhang WJ, Wang Q, Yang YH (2020) Structure, stability, electronic and magnetic properties of monometallic Pd, Pt, and bimetallic Pd-Pt core-shell nanoparticles. Chem Phys 539:110953. https://doi.org/10.1016/j.chemphys.2020.11095310.1016/j.chemphys.2020.110953 ↗
33. Kresse G, Furthmuller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15–50. https://doi.org/10.1016/0927-0256(96)00008-010.1016/0927-0256(96)00008-0 ↗
34. Perdew P, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
35. Canestrari N, Nelli D, Ferrando R (2025) General theory for packing icosahedral shells into multi-component aggregates. Nat Commun 16:1655. https://doi.org/10.1038/s41467-025-56952-110.1038/s41467-025-56952-1 ↗
36. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979. https://doi.org/10.1103/physrevb.50.1795310.1103/physrevb.50.17953 ↗
37. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev 59:1758–1775. https://doi.org/10.1103/PhysRevB.59.175810.1103/PhysRevB.59.1758 ↗
38. Henkelman G, Arnaldsson A, Jónsson H (2006) A fast and robust algorithm for Bader decomposition of charge density. Comput Mater Sci 36:354–360. https://doi.org/10.1016/j.commatsci.2005.04.01010.1016/j.commatsci.2005.04.010 ↗
39. Sanville E, Kenny SD, Smith R, Henkelman G (2007) Improved grid-based algorithm for Bader charge allocation. J Comput Chem 28:899–908. https://doi.org/10.1002/jcc.2057510.1002/jcc.20575 ↗
40. Yang ZX, Zhang YX, Wu RQ (2012) High stability and reactivity of Pt-based core-shell nanoparticles for oxygen reduction reaction. J Phys Chem C 116:13774–13780. https://doi.org/10.1021/jp300971e10.1021/jp300971e ↗
41. Baletto F, Ferrando R (2005) Structural properties of nanoclusters: energetic, thermodynamic, and kinetic effects. Rev Mod Phys 77:371–423. https://doi.org/10.1103/RevModPhys.77.37110.1103/RevModPhys.77.371 ↗
42. Rossi G, Rapallo A, Mottet C, Fortunelli A, Baletto F, Ferrando R (2004) Magic polyicosahedral core-shell clusters. Phys Rev Lett 93:105503. https://doi.org/10.1103/PhysRevLett.93.10550310.1103/PhysRevLett.93.105503 ↗
43. Montejano-Carrizales J, Rodríguez-López JL, Pal U, Miki-Yoshida M, José-Yacamán M (2006) The completion of the platonic atomic polyhedra: the dodecahedron. Small 2:351–355. https://doi.org/10.1002/smll.20050036210.1002/smll.200500362 ↗
44. Ferrando R, Jellinek J, Johnston RL (2008) Nanoalloys: from theory to applications of alloy clusters and nanoparticles. Chem Rev 108:845–910. https://doi.org/10.1021/cr040090g10.1021/cr040090g ↗
45. Tran R, Xu ZH, Radhakrishnan B, Winston D, Sun WH, Persson KA, Ong SP (2016) Surface energies of elemental crystals. Sci Data 3:160080. https://doi.org/10.1038/sdata.2016.8010.1038/sdata.2016.80 ↗
46. Haynes WM, Lide DR, Bruno TJ (2017) CRC Handbook of Chemistry and Physics, 97th edn. CRC
47. Piotrowski MJ, Piquini P, Da Silva JLF (2012) Platinum-based nanoalloys PtnTM55-n (TM=Co, Rh, Au): a density functional theory investigation. J Phys Chem C 116:18432–18439. https://doi.org/10.1021/jp302844f10.1021/jp302844f ↗
48. Liao HB, Fisher A, Xu ZCJ (2015) Surface segregation in bimetallic nanoparticles: a critical issue in electrocatalyst engineering. Small 11:3221–3246. https://doi.org/10.1002/smll.20140338010.1002/smll.201403380 ↗
49. Tantardini C, Oganov AR (2021) Thermochemical electronegativities of the elements. Nat Commun 12:2087. https://doi.org/10.1038/s41467-021-22429-010.1038/s41467-021-22429-0 ↗
50. Reddy BV, Khanna SN, Dunlap BI (1993) Giant magnetic-moments in 4d clusters. Phys Rev Lett 70:3323–3326. https://doi.org/10.1103/PhysRevLett.70.332310.1103/PhysRevLett.70.3323 ↗