First-principles calculations of the dissolution and coalescence properties of Pt nanoparticle ORR catalysts: The effect of nanoparticle shape

Nano Research

Volumn 8, Issue 5, 2015, Pages 1689-1697

  Escaño, Mary Clare Sison ^a  

^a UNIVERSITY OF FUKUI   (Japan)

Author keywords

coalescence; density functional theory; dissolution; Pt nanoparticle ORR catalyst; shape; stability

Indexed keywords

EID: 84940006478     PISSN: 19980124     EISSN: 19980000     Source Type: Journal    
DOI: 10.1007/s12274-014-0670-1     Document Type: Article

References (47)

1. Lou, J.; Han, L.; Kariuki, N.; Wang, L.; Zhong, C. J.; He, T. Synthesis and characterization of monolayer capped PtVFe nanoparticles with controllable sizes and composition. Chem. Mater.2005, 17, 5282–5290.
2. Lou, J.; Kariuki, N.; Han, L.; Wang, L.; Zhong, C. J.; He, T. Preparation and characterization of carbon-supported PtVFe electrocatalysts. Electrochim. Acta.2006, 51, 4821–4827.
3. Meier, J. C.; Galeano, C.; Katsounaros, I.; Witte, J.; Bongard, H. J.; Topalov, A. A.; Baldizzone, C.; Mezzavilla, S.; Schüth, F.; Mayrhofer, K. J. J. Design criteria for stable Pt/C fuel cell catalysts. Beilstein J. Nanotechnol.2014, 5, 44–67.
4. Matsumoto, M.; Miyazaki, M. T.; Imai, H. Oxygen-enhanced dissolution of platinum in acidic electrochemical environments. J. Phys. Chem. C.2011, 115, 11163–11169.
5. Ota, K; Koizumi, Y.; Mitsushima, S.; Kamiya, N. Dissolution of platinum in acidic media durability-catalyst activity & stability. ECS Trans.2006, 3, 619–624.
6. 3Co oxygen-reduction-reaction catalysts. J. Power Sources2014, 247, 562–571.
7. Tao, A. R.; Habas, S.; Yang, P. Shape control of colloidal metal nanocrystals. Small2008, 3, 310–325.
8. Peng, Z.; Yang, H. Designer platinum nanoparticles: Control of shape, composition in alloy, nanostructure and electrocatalytic property. Nanotoday2009, 4, 143–164.
9. Niu, W.; Xu, G. Crystallographic control of noble metal nanocrystals. Nanotoday2011, 6, 265–285.
10. Teranishi, T.; Kurita, R.; Miyake, M. Shape control of Pt nanoparticles. J. Inorg. And Organomet. Poly.2000, 10, 145–156.
11. Long, N. V.; Asaka, T.; Matsubara, T.; Nogami, M. Shape-controlled synthesis of Pt-Pd core-shell nanoparticles exhibiting polyhedral morphologies by modified polyol method. Acta. Mater.2011, 59, 2901–2907.
12. Narayanan, R.; El-Sayed, M. A. Shape-dependent catalytic activity of platinum nanoparticles in colloidal solution. Nano Lett.2004, 4, 1343–1348.
13. Zheng, F.; Wong, W. T.; Yung, K. F. Facile design of Au@Pt core shell nanostructures: Formation of Pt submonolayers with tunable coverage and their applications in electrocatalysis. Nano Res.2014, 7, 410–417.
14. Si, W.; Li, J.; Li, H.; Li, S.; Yin, J.; Huan, X.; Xinwen, G.; Song, Y. Light-controlled synthesis of uniform platinum nano-dendrites with markedly enhanced electrocatalytic activity. Nano Res.2013, 6, 720–725.
15. Devivaraprasad, R.; Ramesh, R.; Naresh, N.; Kar, T.; Singh, R. K.; Neergat, M. Oxygen reduction reaction and peroxide generation on shape-controlled and polycrystalline platinum nanoparticles in acidic and alkaline electrolytes. Langmuir2014, 30, 8995–9006.
16. Porter, N. S.; Wu, H.; Quan, Z.; Fang, J. Shape-control and electrocatalytic activity-enhancement of Pt-based bimetallic nanocrystals. Acc. Chem. Res.2012, 46, 1867–1877.
17. Leong, G. J.; Schulze, M. C.; Strand, M. B.; Maloney, D.; Frisco, S. L.; Dinh H. N.; Pivovar, B.; Richards, R. M. Shape-directed platinum nanoparticle synthesis-nanoscale design of novel catalysts. Appl. Organometal. Chem.2014, 28, 1–17.
18. Gumeci, C.; Marathe, A.; Behrens, R. L.; Chaudhuri, J.; Korzeniewski, C. Solvothermal synthesis and electrochemical characterization of shape-controlled Pt nanocrystals. J. Phys. Chem. C.2014, 118, 14433–14440.
19. An, W.; Liu, P. Size and shape effects of Pd@Pt core-shell nanoparticles: Unique role of surface contraction and local structural flexibility. J. Phys. Chem. C.2013, 117, 16144–16149.
20. 3 nanoparticles as highly durable electrocatalyst. Nano Lett.2011, 11, 919–926.
21. Qiao, Y.; Li, C. H. Nanostructured catalysts in fuel cell. J. Mater. Chem.2011, 21, 4027–4036.
22. Noh, S. H.; Seo, M. H.; Seo, J. K.; Fischer, P.; Han. B. First principles computational study on the electrochemical stability of Pt-Co nanocatalysts. Nanoscale2013, 5, 8625–8633.
23. Seo, J. K.; Khetan, A.; Seo, M. H.; Kim, H.; Han, B. First-principles thermodynamic study of the electrochemical stability of Pt nanoparticles in fuel cell applications. J. Power Sources2013, 238, 137–143.
24. Makino, K.; Chiba, M.; Koido, T. Size-dependent activity of platinum nanoparticles for oxygen reduction reaction in a PEFC with a multiscale approach. ECS Trans.2010, 33, 105–114.
25. Kikuchi, H.; Ouchida, W.; Nakamura, M.; Goto, C.; Yamada, M.; Hoshi, N. Atomic force microscopy of cubic Pt nanoparticles in electrochemical environments. Elechtrochem. Comm.2010, 12, 544–547.
26. Hohenberg, P.; Kohn, W. Inhomogenous electron gas. Phys. Rev.1964, 136, B864–B871.
27. Kohn W.; Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev.1965, 140, A1133–A1138.
28. Kresse, G.; Furthmüller, J. Non-Fermi-liquid theory of a compactified Anderson single impurity model. Phys. Rev. B1996, 54, 1169–1186.
29. Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B1993, 47, 558–561.
30. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett.1996, 77, 3865–3868.
31. Blochl, P. Projector augmented-wave method. Phys. Rev. B1994, 50, 17953–17979.
32. Kresse, G.; Joubert, J. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B1999, 59, 1758–1775.
33. Larsen, A. H.; Kleis, J.; Thygesen, K. S.; Nørskov, J. K.; Jacobsen, K. W. Electronic shell structure and chemisorption on gold nanoparticles. Phys. Rev. B2011, 84, 245429.
34. Fajín, J. L. C.; Bruix, A.; Natália, M.; Cordeiro, D. S.; Gomes, J. R. B.; Illas, F. Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles. J. Chem. Phys.2012, 137, 034701–034711.
35. Frenkel, A. Solving the 3D structure of metal nanoparticles. Z. Kristallogr.2007, 222, 605–611.
36. Beale, A. M.; Weckhuysen, B. M. EXAFS as tool to interrogate the size and shape of mono and bimetallic catalyst nanoparticles. Phys. Chem. Chem. Phys.2010, 12, 5562–5574.
37. Teter, M. P.; Payne, M. C.; Allan, D. C. Solution of the Schrödinger equation for large systems. Phys. Rev. B1989, 40, 12255–12263.
38. Kittel, C. Introduction to Solid State Physics; Wiley: New York, 1996.
39. Wang, L.; Roudgar, A.; Eikerling, M. Ab initio study of stability and site-specific oxygen adsorption energies of Pt nanoparticles. J. Phys. Chem. C2009, 113, 17989–17996.
40. Da Silva, J. L. F; Stampfl, C.; Scheffler, M. Converged properties of clean metal surfaces by all-electron first-principles calculations. Surf. Sci.2006, 600, 703–715.
41. Darling, R. M.; Meyers, J. P. Kinetic model of platinum dissolution in PEMFC, batteries, fuel cells, and energy conversion. J. Electrochem. Soc.2003, 150, A1523–A1527.
42. Wachter, A.; Bohnen, K. P.; Ho, K. M. Structure and dynamics at the Pt(100)-surface. Ann. Physik1996, 6, 215–223.
43. Han, B. C.; Miranda, C. R.; Ceder, G. Effect of particle size and surface structure on adsorption of O and OH on platinum nanoparticles: A first-principles study. Phys. Rev. B2008, 77, 075410.
44. 3Ni nanoparticles. Nano Res.2011, 4, 72–82.
45. Wang, D.; Xin, H. L.; Hovden, R.; Wang, H.; Yu, Y.; Muller, D. A.; Disalvo, F. J.; Abruna, H. D. Structurally ordered intermetallic platinum-cobalt core-shell nanoparticles with enhanced activity and stability as oxygen reduction electrocatalyts. Nat. Mater.2013, 12, 81–87.
46. Takahashi, H.; Horiuchi, Y.; Nagata, T.; Terada, T.; Tabata, T. Electrode catalyst for fuel cell, method for producing the same, and fuel cell using electrode catalyst. US Pat., 8,338, 051, December 25, 2012.
47. skin-PtCo alloy/graphitized carbon black catalysts prepared by a modified nanocapsule method. Appl. Mater. Interfaces2012, 4, 6982–6991.