Research PaperNo Access

Investigation of the chemical ordering for Pd_nPt $_{(32 - n}$ ₎Rh₆ nanoalloys in TO structure

Ali Kemal Garip

Department of Physics, Zonguldak Bülent Ecevit University, Zonguldak, Turkey

E-mail Address: akemal.garip@beun.edu.tr

Corresponding author.

Search for more papers by this author

and

Tuğba Göcen

Ahmet Erdoğan Vocational School of Health, Zonguldak Bülent Ecevit University, Zonguldak, Turkey

E-mail Address: tugba_gocen@beun.edu.tr

Search for more papers by this author

https://doi.org/10.1142/S0129183121500923Cited by:2 (Source: Crossref)

Abstract

Using basin-hopping algorithm within the quantum corrected Sutton-Chen (Q-SC) many-body potential, a systematic investigation has been performed for the best chemical ordering structures of 38-atom trimetallic Pd_nPt $_{(32 - n)}$ Rh₆ nanoalloys with truncated octahedral (TO) geometry. The atomic mixing degrees of Pd, Pt and Rh atoms were investigated by using order parameter ( $R_{A}$ ). The results show that demixing is energetically favorable for the investigated structures, where the number of Rh atoms fixed at 6. The only compositions with the number of hetero bonds lower than the homo bonds are Pt $_{32}$ Rh₆, Pd₁Pt $_{31}$ Rh₆, Pd $_{16}$ Pt $_{16}$ Rh₆ and Pd $_{32}$ Rh₆ which make segregation energetically favorable. The surface segregation of Pd atoms is explained by the lower cohesive energy of Pd atoms than Pt and Rh. The segregation of Pd atoms to the surface is also associated with the smaller surface energies compared with Pt and Rh atoms. Due to the comparable cohesive energies of Rh and Pt atoms, a computation occurs for filling the octahedral core between two kinds.

Keywords:

PACS: 05.10.Ln, 36.40.

$-$ c

You currently do not have access to the full text article.
Recommend the journal to your library today!

References

1. H. Akbarzadeh, M. Abbaspour and E. Mehrjouei , J. Mol. Liq. 249, 412 (2018). Crossref, Web of Science, Google Scholar
2. X. Wu, Y. Sun, Z. Wei and T. Chen , J. Alloys Compd. 701, 447 (2017). Crossref, Web of Science, Google Scholar
3. B.-J. Lu, X.-T. Li, Y.-J. Zhao, Z.-Y. Wang and X.-B. Yang , AIP Adv. 7, 095023 (2017). Crossref, Web of Science, Google Scholar
4. H. Arslan , Int. J. Mod. Phys. C 19, 1243 (2008). Link, Web of Science, ADS, Google Scholar
5. F. Pittaway, L. O. Paz-Borbón, R. L. Johnston, H. Arslan et al., J. Phys. Chem. C 113, 9141 (2009). Crossref, Web of Science, Google Scholar
6. H. Akbarzadeh, M. Abbaspour and E. Mehrjouei , Phys. Chem. Chem. Phys. 19, 14659 (2017). Crossref, Web of Science, Google Scholar
7. S. Zhao, B. Zhao, X. Tian, Y. Ren et al., J. Phys. Chem. A 121, 5226 (2017). Crossref, Web of Science, Google Scholar
8. S. Datta , AIP Adv. 9, 115316 (2019). Crossref, Web of Science, ADS, Google Scholar
9. A. K. Garip, H. Arslan, D. Rapetti and R. Ferrando , Mater. Today Commun. 25, 101545 (2020). Crossref, Web of Science, Google Scholar
10. S. Taran , Comput. Theor. Chem. 1166, 112576 (2019). Crossref, Web of Science, Google Scholar
11. T. Endo, T. Kuno, T. Yoshimura and K. Esumi , J. Nanosci. Nanotechnol. 5, 1875 (2005). Crossref, Web of Science, Google Scholar
12. S. Lokhande, P. Doggali, S. Rayalu, S. Devotta and N. Labhsetwar , Atmos. Pollut. Res. 6, 589 (2015). Crossref, Web of Science, Google Scholar
13. N. Zhang, F. Y. Chen and X. Wu , Sci. Rep. 5, 11984 (2015). Crossref, Web of Science, ADS, Google Scholar
14. F. Baletto and R. Ferrando , Rev. Mod. Phys. 77, 371 (2005). Crossref, Web of Science, ADS, Google Scholar
15. H. Liu and E. S. Hernandez , J. Nanosci. Nanotechnol. 14, 1533 (2014). Crossref, Web of Science, Google Scholar
16. J. Meurig Thomas, R. D. Adams, E. M. Boswell, B. Captain, H. Grönbeck and R. Raja , Faraday Discuss. 138, 301 (2008). Crossref, Web of Science, ADS, Google Scholar
17. I. Demiroglu, Z. Y. Li, L. Piccolo and R. L. Johnston , Catal. Sci. Technol. 6, 6916 (2016). Crossref, Web of Science, Google Scholar
18. Y. Yan, H. Shan, G. Li, F. Xiao et al., Nano Lett. 16, 7999 (2016). Crossref, Web of Science, ADS, Google Scholar
19. J. Zhao, H. Li, Z. Liu, W. Hu, C. Zhao and D. Shi , Carbon 87, 116 (2015). Crossref, Web of Science, Google Scholar
20. P. S. West, R. L. Johnston, G. Barcaro and A. Fortunelli , Euro. Phys. J. D 67, 165 (2013). Crossref, Web of Science, ADS, Google Scholar
21. W. Yu, M. D. Porosoff and J. G. Chen , Chem. Rev. 112, 5780 (2012). Crossref, Web of Science, Google Scholar
22. S. B. Kogan and M. Herskowitz , Reaction Kinet. Catal. Lett. 85, 341 (2005). Crossref, Google Scholar
23. N. Seselj, C. Engelbrekt and J. Zhang , Sci. Bull. 60, 864 (2015). Crossref, Web of Science, Google Scholar
24. A. Fuente, G. Pulgar, F. González, C. Pesquera and C. Blanco , Appl. Catal. A: Gen. 208, 35 (2001). Crossref, Web of Science, Google Scholar
25. M. Román-Martínez, D. Cazorla-Amorós, A. Linares-Solano and C. S.-M. de Lecea , Appl. Catal. A: Gen. 116, 187 (1994). Crossref, Web of Science, Google Scholar
26. J.-P. Du, C. Song, J.-L. Song, J.-H. Zhao and Z.-P. ZHU , J. Fuel Chem. Technol. 37, 468 (2009). Crossref, Google Scholar
27. A. Arevalo-Bastante, M. Álvarez-Montero, J. Bedia, L. Gómez-Sainero and J. Rodriguez , Appl. Catal. B: Environ. 179, 551 (2015). Crossref, Web of Science, Google Scholar
28. E. Auer, A. Freund, J. Pietsch and T. Tacke , Appl. Catal. A: Gen. 173, 259 (1998). Crossref, Web of Science, Google Scholar
29. L. O. Paz-Borbón, A. Gupta and R. L. Johnston , J. Mater. Chem. 18, 4154 (2008). Crossref, Google Scholar
30. M. Aslan, J. B. Davis and R. L. Johnston , Phys. Chem. Chem. Phys. 18, 6676 (2016). Crossref, Web of Science, Google Scholar
31. X. Wu, Y. Wu, X. Kai, G. Wu and Y. Chen , Chem. Phys. 390, 36 (2011). Crossref, Web of Science, Google Scholar
32. T. E. Fan, I. Demiroglu, H. A. Hussein, T. D. Liu and R. L. Johnston , Phys. Chem. Chem. Phys. 19, 27090 (2017). Crossref, Web of Science, Google Scholar
33. J. B. Davis, S. L. Horswell, L. Piccolo and R. L. Johnston , J. Organomet. Chem. 792, 190 (2015). Crossref, Web of Science, Google Scholar
34. Y. Jin, F. Chen, J. Wang, L. Guo, T. Jin and H. Liu , J. Power Sources 435, 226798 (2019). Crossref, Web of Science, Google Scholar
35. H. Zhang, L. Lu, Y. Cao, S. Du, Z. Cheng and S. Zhang , Mater. Res. Bull. 49, 393 (2014). Crossref, Web of Science, Google Scholar
36. S. W. Kang, Y. W. Lee, Y. Park, B.-S. Choi et al., ACS Nano 7, 7945 (2013). Crossref, Web of Science, Google Scholar
37. N. Toshima, R. Ito, T. Matsushita and Y. Shiraishi , Catal. Today 122, 239 (2007). Crossref, Web of Science, Google Scholar
38. J.-P. Tao, Q.-S. Ji, G.-F. Shao, Z.-P. Li, T.-D. Liu and Y.-H. Wen , J. Alloys Compd. 716, 240 (2017). Crossref, Web of Science, Google Scholar
39. T.-D. Liu, L.-Y. Xu, G.-F. Shao, N.-N. Tu, J.-P. Tao and Y.-H. Wen , J. Alloys Compd. 663, 466 (2016). Crossref, Web of Science, Google Scholar
40. C. Yu, S. Liao and H. Deng , Appl. Surf. Sci. 253, 6074 (2007). Crossref, Web of Science, ADS, Google Scholar
41. P. C. Jennings, H. A. Aleksandrov, K. M. Neyman and R. L. Johnston , Nanoscale 6, 1153 (2014). Crossref, Web of Science, ADS, Google Scholar
42. A. Mohajeri , J. Alloys Compd. 735, 1962 (2018). Crossref, Web of Science, Google Scholar
43. T. L. Tan, L. L. Wang, D. D. Johnson and K. Bai , Nano Lett. 12, 4875 (2012). Crossref, Web of Science, ADS, Google Scholar
44. C.-M. Hung , J. Hazardous Mater. 180, 561 (2010). Crossref, Web of Science, Google Scholar
45. Y. Sakamoto, K. Ohira, M. Kokubu and T. Flanagan , J. Alloys Compd. 253–254, 212 (1997). Crossref, Web of Science, Google Scholar
46. M. Łukaszewski, M. Grdeń and A. Czerwiński , J. Solid State Electrochem. 9, 1 (2005). Crossref, Web of Science, Google Scholar
47. J. Luyten and C. Creemers , Surf. Sci. 602, 2491 (2008). Crossref, Web of Science, ADS, Google Scholar
48. M. Bhagiyalakshmi, R. Anuradha, S.-D. Park, T.-S. Park, W.-S. Cha and H.-T. Jang , Bull. Korean Chem. Soc. 31, 120 (2010). Crossref, Web of Science, Google Scholar
49. P. A. J. Bagot, K. Kruska, D. Haley, X. Carrier et al., J. Phys. Chem. C 118, 26130 (2014). Crossref, Web of Science, Google Scholar
50. M. S. Islam Sarker, T. Nakamura and S. Sato , J. Mater. Res. 29, 856 (2014). Crossref, Web of Science, ADS, Google Scholar
51. L. Xin, H. Yongqiang and J. Husheng , Rare Metal Mater. Eng. 46, 339 (2017). Crossref, Web of Science, Google Scholar
52. A. A. Vedyagin, Y. V. Shubin, R. M. Kenzhin, P. E. Plyusnin and V. O. Stoyanovskii , Processes 8, 928 (2020). Crossref, Web of Science, Google Scholar
53. P. Matczak and S. Romanowski , Open Chem. 9, 474 (2011). Crossref, Web of Science, Google Scholar
54. M. Shelef and G. W. Graham , Catal. Rev. 36, 433 (1994). Crossref, Web of Science, Google Scholar
55. A. Trzeciak, J. Ziółkowski, Z. Jaworska-Galas, W. Migta and J. Wrzyszcz , J. Mol. Catal. 88, 13 (1994). Crossref, Web of Science, Google Scholar
56. S. Alini, A. Bottino, G. Capannelli, R. Carbone, A. Comite and G. Vitulli , J. Mol. Catal. A: Chem. 206, 363 (2003). Crossref, Google Scholar
57. N. Hebben, C. Diehm and O. Deutschmann , Appl. Catal. A: Gen. 388, 225 (2010). Crossref, Web of Science, Google Scholar
58. K. Choi, J. M. Joo and C. Lee , Tetrahedron 71, 5910 (2015). Crossref, Web of Science, Google Scholar
59. M. Smiljanić, Z. Rakočević and S. Štrbac , Int. J. Hydrog. Energy 43, 2763 (2018). Crossref, Web of Science, Google Scholar
60. Y. Jiang, Y. Guo, Y. Zhou, S. Deng et al., ACS Omega 5, 14805 (2020). Crossref, Web of Science, Google Scholar
61. J. A.P Sutton, Philos. Mag. Lett. 61, 139 (1990). Google Scholar
62. Y. Kimura, Y. Qi, T. C. Ggn and W. A. Goddard III, The Quantum Sutton-Chen Many-Body Potential for Properties of FCC Metals, California Institute of Technology (1998). Google Scholar
63. D. J. Wales and J. P. K. Doye , J. Phys. Chem. A 101, 5111 (1997). Crossref, Web of Science, Google Scholar
64. D. J. Wales , Science 285, 1368 (1999). Crossref, Web of Science, Google Scholar
65. G. H. Wu, Q. M. Liu and X. Wu , Chem. Phys. Lett. 620, 92 (2015). Crossref, Web of Science, ADS, Google Scholar
66. I. Demiroglu, T.-E. Fan, Z. Y. Li, J. Yuan et al., Faraday Discuss. 208, 53 (2018). Crossref, Web of Science, ADS, Google Scholar