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Atomistic understanding of hydrogen loading phenomenon into palladium cathode: A simple nanocluster approach and electrochemical evidence

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Abstract

The inherent potency of palladium to sorb hydrogen atoms was examined empirically and theoretically through various electrochemical methods and high-level quantum chemical calculations (HSE06) based on cluster model (CM) and density functional theory (DFT). The CM-DFT approach using QZVP/cc-PV6Z basis sets revealed a strong attraction between Pd nanoclusters and H atoms that generates some charged entities. This atomistically justifies why the electrochemical impedance of the system becomes less by the loading phenomenon. It is concluded that hydrogen atoms enter the palladium subsurface through hollow and bridge sites by diffusing as proton-like species and get loaded predominantly in the octahedral voids.

Inherent potency of palladium to sorb hydrogen atoms is fundamentally scrutinized. A strong attraction is witnessed and the atoms enter the metallattice through hollow and bridge sites, by diffusing as proton-like species and become loaded into octahedral voids. The impedance of PdHx matrix decreases due to generation of charged particles.

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References

  1. Rigden J S 2003 In Hydrogen: The essential element, 3rd ed. (Massachusetts: Harvard University Press)

  2. Nozik A J and Miller J R 2010 Chem. Rev. 110 6443

  3. Bockris J O’M, Reddy A K N and Gaboa-Aldeco M 2000 In Modern electrochemistry (New York: Kluwer Academic/Plenum Publishers) ch. 7 13

  4. Seife C 2004 Science 306 1873

  5. Fleischmann M, Pons S and Hawkins M 1989 J. Electroanal. Chem. 261 301

  6. Züttel A, Borgschulte A and Schlapbach L 2008 In Hydrogen as a future energy carrier (Weinheim: Wiley-VcH)

  7. Lide D L 2003–2004 In The CRC Handbook of Chemistry and Physics 84th ed. (Oxford: CRC Press) pp. 4–22

  8. Jewell L L and Davis B H 2006 Appl. Catal. A: Gen. 310 1

  9. Zeng K and Zhang D 2010 Prog. Energy Combust. Sci. 36 307

  10. Tavares S S M, Miraglia S, Fruchart D and Santos D S D 2002 J. Alloys Compd. 347 105

  11. Bard A J and Faulkner L R 2001 In Electrochemical Methods: Fundamentals and Applications (New York: John Wiley)

  12. Vertova A, Rondinini S and Busca G 2002 J. Appl. Electrochem. 32 661

  13. Pacchioni G, Bagus P S and Parmigiani F 1992 In Cluster Models for Surface and Bulk Phenomena (New York: Plenum) pp. 267–359

  14. Young D C 2001 In Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems (New York: John Wiley) pp. 318–319

  15. Barsoukov E and Macdonald J R 2005 In Impedance Spectroscopy Theory, Experiment, and Applications(New York: John Wiley)

  16. Jaksic M M, Johansen B and Tunold R 1993 Int. J. Hydrogen Energy 18 111

  17. Lashgari M, Arshadi M R and Sastri V S 2007 J. Electrochem. Soc. 154 93

  18. Lashgari M and Malek A M 2010 Electrochim. Acta 55 5253

  19. Lashgari M, Arshadi M R and Biglar M 2010 Chem. Eng. Comm. 197 1303

  20. Avner S H 1974 In Introduction to Physical Metallurgy (New York: McGraw-Hill) p 86

  21. Krukau A V, Vydrov O A, Izmaylov A F and Scuseria G E 2006 J. Chem. Phys. 125 224106

  22. Heyd J, Scuseria G E and Ernzerhof M 2006 J. Chem. Phys. 124 219906

  23. Paier J, Marsman M, Hummer K, Kresse G, Gerber I C and Ángyán J G 2006 J. Chem. Phys. 124 154709

  24. Chevrier V L, Ong S P, Armiento R, Chan M K Y and Ceder G 2010 Phys. Rev. B 82 075122

  25. Andrae D, Haeussermann U, Dolg M, Stoll H and Preuss H 1990 Theor. Chem. Acc. 77 123

  26. Woon D E and Dunning T H 1993 J. Chem. Phys. 98 1358

  27. Weigend F and Ahlrichs R 2005 Phys. Chem. Chem. Phys. 7 3297

  28. Wilson A K, Mourik T V and Dunning T H 1996 J. Mol. Struct. (Theochem) 388 339

  29. Nascimento M A C 2001 In Theoretical Aspects of Heterogeneous Catalysis (Dordrecht: Kluwer) p 230

  30. Seminario J M and Tour J M 1997 Int. J. Quantum Chem. 65 749

  31. Bernardo C G P M and Gomes J A N F 2001 J. Mol. Struct. (Theochem) 542 263

  32. Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Scalmani G, Barone V, Mennucci B, Petersson G A et al. 2009 Gaussian 09 (Revision A.02, Inc., Wallingford CT)

  33. Miessler G L and Tarr D A 2003 Inorganic Chemistry, 3rd ed. (New Jersey: Prentice-Hall) p 39

  34. Vertova A, Rondinini S and Busca G 2002 J. Appl. Electrochem. 32 661

  35. Tripodi P, Armanet N, Asarisi V, Avveduto A, Marmigi A, Biberian J P and Vinko J D 2009 Phys. Lett. A 373 4301

  36. Lewis E A1994 Platinum Met. Rev. 38 112

  37. Łukaszewski M, Grdeń M and Czerwiński A 2004 J. Electroanal. Chem. 573 87

  38. Atkins P W and Paula J de 2006 Physical chemistry, 8th ed. (Oxford: Oxford Univ. Press) p 178

  39. Gladys M J, Kambali I, Karolewski M A, Soon A, Stampfl C and O’Connor D J 2010 J. Chem. Phys. 132 024714

  40. Mülliken R S 1962 J. Chem. Phys. 36 3428

  41. Besler B H, Merz K M and Kollman P A 1990 J. Comput. Chem. 11 431

  42. Grochala W and Edwards P P 2004 Chem. Rev. 104 1283

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Acknowledgements

We gratefully acknowledge the anonymous Referee and the Editor for their constructive comments on this article.

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Authors and Affiliations

  1. Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, 45137-66731, Iran

    MOHSEN LASHGARI & DAVOOD MATLOUBI

  2. Centre for Climate Change and Global Warming: Hydrogen and Fuel Cell Laboratory, Zanjan, 45137-66731, Iran

    MOHSEN LASHGARI

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LASHGARI, M., MATLOUBI, D. Atomistic understanding of hydrogen loading phenomenon into palladium cathode: A simple nanocluster approach and electrochemical evidence. J Chem Sci 127, 575–581 (2015). https://doi.org/10.1007/s12039-014-0764-z

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