High stability and reactivity of defective graphene-supported Fe n Pt13−n (n = 1, 2, and 3) nanoparticles for oxygen reduction reaction: a theoretical study
Source abstract
Abstract
Recent experimental studies have shown that the FePt nanoparticles (NPs) assembled on graphene exhibit enhanced durability and catalytic activity for oxygen reduction reaction (ORR) than Pt—only catalysts. In this work, we have performed density functional theory calculations to investigate the stability and reactivity of several Fe n Pt13−n NPs deposited on defective graphene for ORR, where n is adopted as 0, 1, 2, and 3, respectively. The results indicate that the alloying between Fe and Pt can enhance the stability of NPs and promote their oxygen reduction activity. Moreover, the monovacancy site in the graphene can provide anchoring sites for these bimetallic NPs by forming strong metal–substrate interaction, ensuring their high stability. Importantly, the O2 adsorption on these composites is weakened in various ways, which is ascribed to the change in their averaged d-band center. Thus, these composites exhibit superior catalytic performance in ORR by providing a balance in the O2 binding strength that allows for enhanced turnover. Our results may be useful to unravel the high stability and reactivity of defective graphene-FePt NPs for ORR from a theoretical perspective.
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Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · Advancements in Battery Materials · Catalytic Processes in Materials Science
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References (66)
Show source-provided references
1. Anderson AB, Roques J, Mukerjee S, Murthi VS, Markovic NM, Stamenkovic V (2005) Activation energies for oxygen reduction on platinum alloys: theory and experiment. J Phys Chem B 109:1198–1203. doi: 10.1021/jp047468z10.1021/jp047468z ↗
2. Baletto F, Ferrando R (2005) Structural properties of nanoclusters: energetic, thermodynamic, and kinetic effects. Rev Mod Phys 77:371. doi: 10.1103/RevModPhys.77.37110.1103/RevModPhys.77.371 ↗
3. Banhart F, Kotakoski J, Krasheninnikov AV (2010) Structural defects in graphene. ACS Nano 5:26–41. doi: 10.1021/nn102598m10.1021/nn102598m ↗
4. Bard AJ, Fox MA (1995) Artificial photosynthesis: solar splitting of water to hydrogen and oxygen. Acc Chem Res 28:141–145. doi: 10.1021/ar00051a00710.1021/ar00051a007 ↗
5. Borup R, Meyers J, Pivovar B, Kim YS, Mukundan R, Garland N, Myers D, Wilson M, Garzon F, Wood D, Zelenay P, More K, Stroh K, Zawodzinski T, Boncella J, McGrath JE, Inaba M, Miyatake K, Hori M, Ota K, Ogumi Z, Miyata S, Nishikata A, Siroma Z, Uchimoto Y, Yasuda K, Kimijima K, Iwashita N (2007) Scientific aspects of polymer electrolyte fuel cell durability and degradation. Chem Rev 107:3904–3951. doi: 10.1021/cr050182l10.1021/cr050182l ↗
6. Carlsson JM, Scheffler M (2006) Structural, electronic, and chemical properties of nanoporous carbon. Phys Rev Lett 96:046806. doi: 10.1103/PhysRevLett.96.04680610.1103/PhysRevLett.96.046806 ↗
7. Chang C, Chou M (2004) Alternative low-symmetry structure for 13-atom metal clusters. Phys Rev Lett 93:133401. doi: 10.1103/PhysRevLett.93.13340110.1103/PhysRevLett.93.133401 ↗
8. Chi DH, Cuong NT, Tuan NA, Kim Y-T, Bao HT, Mitani T, Ozaki T, Nagao H (2006) Electronic structures of Pt clusters adsorbed on (5, 5) single wall carbon nanotube. Chem Phys Lett 432:213–217. doi: 10.1016/j.cplett.2006.10.06310.1016/j.cplett.2006.10.063 ↗
9. Coleman VA, Knut R, Karis O, Grennberg H, Jansson U, Quinlan R, Holloway BC, Sanyal B, Eriksson O (2008) Defect formation in graphene nanosheets by acid treatment: an x-ray absorption spectroscopy and density functional theory study. J Phys D Appl Phys 41:062001. doi: 10.1039/c3nr02135a10.1088/0022-3727/41/6/062001 ↗
10. Cuong NT, Fujiwara A, Mitani T, Chi DH (2008) Effects of carbon supports on Pt nano-cluster catalyst. Comput Mater Sci 44:163. doi: 10.1016/j.commatsci.2008.01.06110.1016/j.commatsci.2008.01.061 ↗
11. Delley B (1990) An all-electron numerical method for solving the local density functional for polyatomic molecules. J Chem Phys 92:508–517. doi: 10.1063/1.45845210.1063/1.458452 ↗
12. Delley B (2000) From molecules to solids with the DMol3 approach. J Chem Phys 113:7756–7764. doi: 10.1063/1.131601510.1063/1.1316015 ↗
13. Duan ZY, Wang GF (2013) Comparison of reaction energetics for oxygen reduction reactions on Pt(100), Pt(111), Pt/Ni(100), and Pt/Ni(111) surfaces: a first-principles study. J Phys Chem C 117:6284–6292. doi: 10.1021/jp400388v10.1021/jp400388v ↗
14. Fampiou I, Ramasubramaniam (2012) Binding of Pt nanoclusters to point defects in graphene: adsorption, morphology, and electronic structure. J Phys Chem C 116:6543–6555. doi: 10.1021/jp211011710.1021/jp2110117 ↗
15. Fampiou I, Ramasubramaniam A (2013) CO adsorption on defective graphene-supported Pt13 nanoclusters. J Phys Chem C 117:19927–19933. doi: 10.1021/jp403468h10.1021/jp403468h ↗
16. Gasteiger HA, Markovic NM (2009) Just a dream—or future reality? Science 324:48–49. doi: 10.1126/science.117208310.1126/science.1172083 ↗
17. Geim AK (2009) Graphene: status and prospects. Science 324:1530–1534. doi: 10.1126/science.115887710.1126/science.1158877 ↗
18. Geim AK, Novoselov KS (2007) The rise of graphene. Nat Mater 6:183–191. doi: 10.1038/nmat184910.1038/nmat1849 ↗
19. Gomez-Navarro C, Meyer JC, Sundaram RS, Chuvilin A, Kurasch S, Burghard M, Kern K, Kaiser U (2010) Atomic structure of reduced graphene oxide. Nano Lett 10:1144–1148. doi: 10.1021/nl903161710.1021/nl9031617 ↗
20. Guo SJ, Sun SH (2012) FePt Nanoparticles assembled on graphene as enhanced catalyst for oxygen reduction reaction. J Am Chem Soc 134:2492–2495. doi: 10.1021/ja210433410.1021/ja2104334 ↗
21. Hammer B, Norskov JK (2000) Advances in catalysis, vol 45. Academic Press Inc., San Diego, pp 71–129
22. Hashimoto A, Suenaga K, Gloter A, Urita K, Iijima S (2004) Direct evidence for atomic defects in graphene layers. Nature 430:870–873. doi: 10.1038/nature0281710.1038/nature02817 ↗
23. He Q, Yang X, Ren X, Koel BE, Ramaswamy N, Mukerjee S, Kostecki R (2011) A novel CuFe-based catalyst for the oxygen reduction reaction in alkaline media. J Power Sources 196:7404–7410. doi: 10.1016/j.jpowsour.2011.04.01610.1016/j.jpowsour.2011.04.016 ↗
24. Hwang J, Tae Chung JS (1993) The morphological and surface properties and their relationship with oxygen reduction activity for platinum-iron electrocatalysts. Electrochim Acta 38:2715. doi: 10.1016/0013-4686(93)85090-L10.1016/0013-4686(93)85090-L ↗
25. Imaoka T, Kitazawa H, Chun W-J, Omura S, Albrecht K, Yamamoto K (2013) Magic number Pt13 and misshapen Pt12 clusters: which one is the better catalyst? J Am Chem Soc 135:13089. doi: 10.1021/ja405922m10.1021/ja405922m ↗
26. Inagaki M, Kim YA, Endo M (2011) Graphene: preparation and structural perfection. J Mater Chem 21:3280–3294. doi: 10.1039/C0JM02991B10.1039/C0JM02991B ↗
27. Kumar V, Kawazoe Y (2008) Evolution of atomic and electronic structure of Pt clusters: planar, layered, pyramidal, cage, cubic, and octahedral growth. Phys Rev B 77:205418. doi: 10.1103/PhysRevB.77.20541810.1103/PhysRevB.77.205418 ↗
28. Lamas EJ, Balbuena PB (2006) Oxygen reduction on Pd0.75Co0.25 (111) and Pt0.75Co0.25 (111) surfaces: an ab initio comparative study. J Chem Theory Comput 2:1388–1394. doi: 10.1021/ct600205910.1021/ct6002059 ↗
29. Lewis NS, Nocera DG (2006) Powering the planet: chemical challenges in solar energy utilization. Proc Natl Acad Sci U S A 103:15729–15735. doi: 10.1073/pnas.060339510310.1073/pnas.0603395103 ↗
30. Lian L, Su CX, Armentrout PB (1992) Collision-induced dissociation of Fe n+ (n = 2 − 19) with Xe: bond energies, geometric structures, and dissociation pathways. J Chem Phys 97:4072. doi: 10.1063/1.46391210.1063/1.463912 ↗
31. Liang YY, Li YG, Wang HL, Zhou JG, Wang J, Regier T, Dai HJ (2011) Co3O4 nanocrystals on graphene as a synergistic catalyst for oxygen reduction reaction. Nat Mater 10:780–786. doi: 10.1038/nmat308710.1038/nmat3087 ↗
32. Lim D-L, Wilcox J (2011) DFT-based study on oxygen adsorption on defective graphene-supported Pt nanoparticles. J Phys Chem C 115:22742–22747. doi: 10.1021/jp205244m10.1021/jp205244m ↗
33. Lim DH, Negreira AS, Wilcox J (2011) DFT studies on the interaction of defective graphene-supported Fe and Al nanoparticles. J Phys Chem C 115:8961–8970. doi: 10.1021/jp201291410.1021/jp2012914 ↗
34. Liu X, Yao KX, Meng CG, Han Y (2012a) Graphene substrate-mediated catalytic performance enhancement of Ru nanoparticles: a first-principles study. Dalton Trans 41:1289–1296. doi: 10.1039/c1dt11186h10.1039/C1DT11186H ↗
35. Liu X, Li L, Meng CG, Han Y (2012b) Palladium nanoparticles/defective graphene composites as oxygen reduction electrocatalysts: a first-principles study. J Phys Chem C 116:2710–2719. doi: 10.1021/jp209698310.1021/jp2096983 ↗
36. Liu X, Meng CG, Han Y (2012c) Substrate-mediated enhanced activity of Ru nanoparticles in catalytic hydrogenation of benzene. Nanoscale 4:2288–2295. doi: 10.1039/c2nr00031h10.1039/c2nr00031h ↗
37. Liu X, Meng CG, Han Y (2012d) Unique reactivity of Fe nanoparticles–defective graphene composites toward NH x (x = 0, 1, 2, 3) adsorption: a first-principles study. Phys Chem Chem Phys 14:15036–15045. doi: 10.1039/c2cp42141k10.1039/c2cp42141k ↗
38. Liu X, Meng CG, Han Y (2013) Defective graphene supported MPd12 (M = Fe Co, Ni, Cu, Zn, Pd) nanoparticles as potential oxygen reduction electrocatalysts: a first-principles study. J Phys Chem C 117:1350–1357. doi: 10.1021/jp309095210.1021/jp3090952 ↗
39. Longo R, Gallego L (2006) Structures of 13-atom clusters of fcc transition metals by ab initio and semiempirical calculations. Phys Rev B 74:193409. doi: 10.1103/PhysRevB.74.19340910.1103/PhysRevB.74.193409 ↗
40. Ma Y, Lehtinen PO, Foster AS, Nieminen RM (2004) Magnetic properties of vacancies in graphene and single-walled carbon nanotubes. New J Phys 6:68. doi: 10.1088/1367-2630/6/1/06810.1088/1367-2630/6/1/068 ↗
41. Markovic NM, Ross PN (2002) Surface science studies of model fuel cell electrocatalysts. Surf Sci Rep 45:121. doi: 10.1016/S0167-5729(01)00022-X10.1016/S0167-5729(01)00022-X ↗
42. Markovic NM, Schmidt TJ, Stamenkovic V, Ross PN (2001) Oxygen reduction reaction on Pt and Pt bimetallic surfaces: a selective review. Fuel Cells 1:105. doi: 10.1002/1615-6854(200107)1:23.0.CO10.1002/1615-6854(200107)1:2<105::AID-FUCE105>3.0.CO;2-9 ↗
43. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–5192. doi: 10.1103/PhysRevB.13.518810.1103/PhysRevB.13.5188 ↗
44. Murthi VS, Urian RC, Mukerjee S (2004) Oxygen reduction kinetics in low and medium temperature acid environment: correlation of water activation and surface properties in supported Pt and Pt alloy electrocatalysts. J Phys Chem B 108:11011–11023. doi: 10.1021/jp048985k10.1021/jp048985k ↗
45. Okamoto Y (2006) Density-functional calculations of icosahedral M13 (M = Pt and Au) clusters on graphene sheets and flakes. Chem Phys Lett 420:382. doi: 10.1016/j.cplett.2006.01.00710.1016/j.cplett.2006.01.007 ↗
46. Palacios JJ, Yndurain F (2012) Critical analysis of vacancy-induced magnetism in monolayer and bilayer graphene. Phys Rev B 85:245443. doi: 10.1103/PhysRevB.85.24544310.1103/PhysRevB.85.245443 ↗
47. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. doi: 10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
48. Proietti E, Jaouen F, Lefevre M, Larouche N, Tian J, Herranz J, Dodelet J-P (2011) Iron-based cathode catalyst with enhanced power density in polymer electrolyte membrane fuel cells. Nat Commun 2:416. doi: 10.1038/ncomms142710.1038/ncomms1427 ↗
49. Sahoo NG, Pan YZ, Li L, Chan SH (2012) Graphene-based materials for energy conversion. Adv Mater 24:4203–4210. doi: 10.1002/adma.20110497110.1002/adma.201104971 ↗
50. Sakurai M, Watanabe K, Sumiyama K, Suzuki K (1999) Magic numbers in transition metal (Fe, Ti, Zr, Nb, and Ta) clusters observed by time-of-flight mass spectrometry. J Chem Phys 111:235. doi: 10.1063/1.47926810.1063/1.479268 ↗
51. Sidik RA, Anderson AB (2002) Density functional theory study of O2 electroreduction when bonded to a Pt dual site. J Electroanal Chem 528:69. doi: 10.1016/S0022-0728(02)00851-310.1016/S0022-0728(02)00851-3 ↗
52. Singh R, Kroll P (2009) Magnetism in graphene due to single-atom defects: dependence on the concentration and packing geometry of defects. J Phys 21:196002. doi: 10.1088/0953-8984/21/19/196002
53. Solovâyov I, Solovâyov A, Greiner W, Koshelev A, Shutovich A (2003) Cluster growing process and a sequence of magic numbers. Phys Rev Lett 90:053401. doi: 10.1103/PhysRevLett.90.05340110.1103/PhysRevLett.90.053401 ↗
54. Stamenkovic V, Mun BS, Mayrhofer KJJ, Ross PN, Markovic NM, Rossmeisl J, Greeley J, Nørskov JK (2006) Changing the activity of electrocatalysts for oxygen reduction by tuning the surface electronic structure. Angew Chem Int Ed 45:2897. doi: 10.1002/anie.20050438610.1002/anie.200504386 ↗
55. Stamenkovic VR, Mun BS, Arenz M, Mayrhofer KJJ, Lucas CA, Wang G, Ross PN, Markovic NM (2007) Trends in electrocatalysis on extended and nanoscale Pt-bimetallic alloy surfaces. Nat Mater 6:241. doi: 10.1038/nmat184010.1038/nmat1840 ↗
56. Tsuda M, Kasai H (2007) Proton transfer to oxygen adsorbed on pt: how to initiate oxygen reduction reaction. J Phys Soc Jpn 76:024801. doi: 10.1143/JPSJ.76.02480110.1143/JPSJ.76.024801 ↗
57. Wang YX, Balbuena PB (2005) Ab initio molecular dynamics simulations of the oxygen reduction reaction on a Pt(111) surface in the presence of hydrated hydronium (H3O) + (H2O)2: direct or series pathway? J Phys Chem B 109:14896–14907. doi: 10.1021/jp050241z10.1021/jp050241z ↗
58. Wang L-L, Johnson DD (2007) Density functional study of structural trends for late-transition-metal 13-atom clusters. Phys Rev B 75:235405. doi: 10.1103/PhysRevB.75.23540510.1103/PhysRevB.75.235405 ↗
59. Wang Y-J, Wilkinson DP, Zhang J (2011) Noncarbon support materials for polymer electrolyte membrane fuel cell electrocatalysts. Chem Rev 111:7625–7651. doi: 10.1021/cr100060r10.1021/cr100060r ↗
60. Wang Z, Zhou YG, Bang J, Prange MP, Zhang SB, Gao F (2012) Modification of defect structures in graphene by electron irradiation: Ab initio molecular dynamics simulations. J Phys Chem C 116:16070–16079. doi: 10.1021/jp303905u10.1021/jp303905u ↗
61. Wen Z, Ci S, Zhang F, Feng X, Cui S, Mao S, Luo S, He Z, Chen J (2012) Nitrogen-enriched core-shell structured Fe/Fe3C-C nanorods as advanced electrocatalysts for oxygen reduction reaction. Adv Mater 24:1399–1404. doi: 10.1002/adma.20110439210.1002/adma.201104392 ↗
62. 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. doi: 10.1021/jp300971e10.1021/jp300971e ↗
63. Yao YX, Liu X, Fu Q, Li WX, Tan DL, Bao XH (2008) Unique reactivity of confined metal atoms on a silicon substrate. ChemPhysChem 9:975–979. doi: 10.1002/cphc.20070084010.1002/cphc.200700840 ↗
64. Yazyev OV, Helm L (2007) Defect-induced magnetism in grapheme. Phys Rev B 75:125408. doi: 10.1103/PhysRevB.75.12540810.1103/PhysRevB.75.125408 ↗
65. Zhang JZ, Liu X, Hedhili MN, Zhu YH, Han Y (2011) Highly selective and complete conversion of cellobiose to gluconic acid over Au/Cs2HPW12O40 nanocomposite catalyst. ChemCatChem 3:1294–1298. doi: 10.1002/cctc.20110010610.1002/cctc.201100106 ↗
66. Zhang S, Shao YN, Yin GP, Lin YH (2013) Recent progress in nanostructured electrocatalysts for PEM fuel cells. J Mater Chem A 1:4631–4641. doi: 10.1039/C3TA01161E10.1039/c3ta01161e ↗