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Catalytic performance of M@Ni (M = Fe, Ru, Ir) core−shell nanoparticles towards ammonia decomposition for COx-free hydrogen production

  • Xin Chen
  • Junwei Zhou
  • Shuangjing Chen
  • Hui Zhang
Research Paper
  • 144 Downloads

Abstract

To reduce the use of precious metals and maintain the catalytic activity for NH3 decomposition reaction, it is an effective way to construct bimetallic nanoparticles with special structures. In this paper, by using density functional theory methods, we investigated NH3 decomposition reaction on three types of core−shell nanoparticles M@Ni (M = Fe, Ru, Ir) with 13 core M atoms and 42 shell Ni atoms. The size of these three particles is about 1 nm. Benefit from alloying with Ru in this nanocluster, Ru@Ni core−shell nanoparticles exhibit catalytic activity comparable to that of single metal Ru, based on the analysis of the adsorption energy and potential energy diagram of NH3 decomposition, as well as N2 desorption processes. However, as for Fe@Ni and Ir@Ni core−shell nanoparticles, their catalytic activities are still unsatisfactory compared to the active metal Ru. In addition, in order to further explain the synergistic effect of bimetallic core−shell nanoparticles, the partial density of states were also calculated. The results show that d-band electrons provided by the core metal are the main factors affecting the entire catalytic process.

Keywords

Ru@Ni Core−shell nanoparticle NH3 decomposition DFT Modeling and simulation Nanostructured catalysts 

Notes

Acknowledgments

We acknowledge the National Supercomputing Center in Shenzhen for providing the computational resources and materials studio (version 7.0, DMol3 module).

Funding

This work is supported by the National Natural Science Foundation of China (No. 51602270) and Youth Science and Technology Innovation Team of SWPU (No. 2017CXTD05).

Compliance with ethical standards

Conflict of interest

The authors declared that they have no conflict of interest.

References

  1. Bochicchio D, Ferrando R (2013) Morphological instability of core-shell metallic nanoparticles. Phys Rev B 87:165435CrossRefGoogle Scholar
  2. Cao N, Su J, Luo W, Cheng G (2014a) Hydrolytic dehydrogenation of ammonia borane and methylamine borane catalyzed by graphene supported Ru@Ni core−shell nanoparticles. Int J Hydrogen Energy 39:426–435CrossRefGoogle Scholar
  3. Cao JL, Yan ZL, Deng QF, Yuan ZY, Wang Y, Sun G, Wang X, Hari B, Zhang XY (2014b) Homogeneous precipitation method preparation of modified red mud supported Ni mesoporous catalysts for ammonia decomposition. Catal Sci Technol 4:361–368CrossRefGoogle Scholar
  4. Chen X (2015) Graphyne nanotubes as electrocatalysts for oxygen reduction reaction: the effect of doping elements on the catalytic mechanisms. Phys Chem Chem Phys 17:29340–29343CrossRefGoogle Scholar
  5. Chen S, Chen X, Zhang H (2017a) Nanoscale size effect of octahedral nickel catalyst towards ammonia decomposition reaction. Int J Hydrogen Energy 42:17122–17128CrossRefGoogle Scholar
  6. Chen X, Sun F, Chang J (2017b) Cobalt or nickel doped SiC nanocages as efficient electrocatalyst for oxygen reduction reaction: a computational prediction. J Electrochem Soc 164:F616–F619CrossRefGoogle Scholar
  7. Chen X, Chang J, Ke Q (2018) Probing the activity of pure and N-doped fullerenes towards oxygen reduction reaction by density functional theory. Carbon 126:53–57CrossRefGoogle Scholar
  8. Choudhary TV, Sivadinarayana C, Goodman DW (2001) Catalytic ammonia decomposition: COx-free hydrogen production for fuel cell applications. Catal Lett 72:197–201CrossRefGoogle Scholar
  9. Choudhary TV, Sivadinarayana C, Goodman DW (2003) Production of COx-free hydrogen for fuel cells via step-wise hydrocarbon reforming and catalytic dehydrogenation of ammonia. Chem Eng J 93:69–80CrossRefGoogle Scholar
  10. Delley B (2000) From molecules to solids with the DMol3 approach. J Chem Phys 113:7756–7764CrossRefGoogle Scholar
  11. Ferrando R (2015) Symmetry breaking and morphological instabilities in core-shell metallic nanoparticles. J Phys Condens Matter 27:013003CrossRefGoogle Scholar
  12. Ferrando R, Jellinek J, Johnston RL (2008) Nanoalloys: from theory to applications of alloy clusters and nanoparticles. Chem Rev 108:845–910CrossRefGoogle Scholar
  13. Guo W, Vlachos DG (2015) Patched bimetallic surfaces are active catalysts for ammonia decomposition. Nat Commun 6:1–7Google Scholar
  14. Hansgen DA, Vlachos DG, Chen JG (2010) Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction. Nat Chem 2:484–489CrossRefGoogle Scholar
  15. He L, Huang Y, Liu XY, Li L, Wang A, Wang X, Mou CY, Zhang T (2014) Structural and catalytic properties of supported Ni−Ir alloy catalysts for H2 generation via hydrous hydrazine decomposition. Appl Catal B 147:779–788CrossRefGoogle Scholar
  16. Herron JA, Tonelli S, Mavrikakis M (2013) Atomic and molecular adsorption on Ru (0001). Surf Sci 614:64–74CrossRefGoogle Scholar
  17. Holewinski A, Idrobo JC, Linic S (2014) High-performance Ag−Co alloy catalysts for electrochemical oxygen reduction. Nat Chem 6:828–834CrossRefGoogle Scholar
  18. Jacobsen CJH, Dahl S, Clausen BS, Bahn S, Logadottir A, Nørskov JK (2001) Catalyst design by interpolation in the periodic table: bimetallic ammonia synthesis catalysts. J Am Chem Soc 123:8404–8405CrossRefGoogle Scholar
  19. Ju X, Liu L, Yu P, Guo J, Zhang X, He T, Wu G, Chen P (2017) Mesoporous Ru/MgO prepared by a deposition-precipitation method as highly active catalyst for producing COx-free hydrogen from ammonia decomposition. Appl Catal B 211:167–175CrossRefGoogle Scholar
  20. Laasonen K, Panizon E, Bochicchio D, Ferrando R (2013) Competition between icosahedral motifs in AgCu, AgNi, and AgCo nanoalloys: a combined atomistic−DFT study. J Phys Chem C 117:26405–26413CrossRefGoogle Scholar
  21. Liu H, Wang H, Shen J, Sun Y, Liu Z (2008) Preparation, characterization and activities of the nano-sized Ni/SBA-15 catalyst for producing COx-free hydrogen from ammonia. Appl Catal A 337:138–147CrossRefGoogle Scholar
  22. Logadottir A, Rod TH, Nørskov JK, Hammer B, Dahl S, Jacobsen CJH (2001) The Brønsted−Evans−Polanyi relation and the volcano plot for ammonia synthesis over transition metal catalysts. J Catal 197:229–231CrossRefGoogle Scholar
  23. Momirlan M, Veziroglu TN (2005) The properties of hydrogen as fuel tomorrow in sustainable energy system for a cleaner planet. Int J Hydrogen Energy 30:795–802CrossRefGoogle Scholar
  24. Nørskov JK, Rossmeisl J, Logadottir A, Lindqvist L, Kitchin JR, Bligarrd T, Jónsson H (2004) Origin of the overpotential for oxygen reduction at a fuel-cell cathode. J Phys Chem B 108:17886–17892CrossRefGoogle Scholar
  25. Nørskov JK, Bligaard T, Rossmeisl J, Christensen CH (2009) Towards the computational design of solid catalysts. Nat Chem 1:37–46CrossRefGoogle Scholar
  26. Ogawa M, Ajayakumar G, Masaoka S, Kraatz HB, Sakai K (2011) Platinum (II)-based hydrogen-evolving catalysts linked to multipendant viologen acceptors: experimental and DFT indications for bimolecular pathways. Chem Eur J 17:1148–1162CrossRefGoogle Scholar
  27. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868CrossRefGoogle Scholar
  28. Schüth F, Palkovits R, Schlögl R, Su DS (2012) Ammonia as a possible element in an energy infrastructure: catalysts for ammonia decomposition. Energy Environ Sci 5:6278–6289CrossRefGoogle Scholar
  29. Shin K, Kim DH, Lee HM (2013) Catalytic characteristics of AgCu bimetallic nanoparticles in the oxygen reduction reaction. ChemSusChem 6:1044–1049CrossRefGoogle Scholar
  30. Simonsen SB, Chakraborty D, Chorkendorff I, Dahl S (2012) Alloyed Ni−Fe nanoparticles as catalysts for NH3 decomposition. Appl Catal A 447−448:22–31CrossRefGoogle Scholar
  31. Sun F, Chen X (2017) Oxygen reduction reaction on Ni3(HITP)2: a catalytic site that leads to high activity. Electrochem Commun 82:89–92CrossRefGoogle Scholar
  32. Tang W, Henkelman G (2009) Charge redistribution in core-shell nanoparticles to promote oxygen reduction. J Chem Phys 130:194504CrossRefGoogle Scholar
  33. Tyson WR, Miller WA (1977) Surface free energies of solid metals: estimation from liquid surface tension measurements. Surf Sci 62:267–276CrossRefGoogle Scholar
  34. Yang Z, Wang Q, Shan X, Li W, Chen G, Zhu H (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 142:074306CrossRefGoogle Scholar
  35. Yin SF, Xu BQ, Zhou XP, Au CT (2004) A mini-review on ammonia decomposition catalysts for on-site generation of hydrogen for fuel cell applications. Appl Catal A 277:1–9CrossRefGoogle Scholar
  36. Zhang H, Alhamed YA, Kojima Y, Al-Zahrani AA, Miyaoka H, Petrov LA (2014) Structure and catalytic properties of Ni/MWCNTs and Ni/AC catalysts for hydrogen production via ammonia decomposition. Int J Hydrogen Energy 39:277–287CrossRefGoogle Scholar
  37. Zheng W, Zhang J, Ge Q, Xu H, Li W (2008) Effects of CeO2 addition on Ni/Al2O3 catalysts for the reaction of ammonia decomposition to hydrogen. Appl Catal B 80:98–105CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media B.V., part of Springer Nature 2018

Authors and Affiliations

  1. 1.The Center of New Energy Materials and Technology, College of Chemistry and Chemical EngineeringSouthwest Petroleum UniversityChengduChina

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