Characterization of oxygenated species at water/Pt(111) interfaces from DFT energetics and XPS simulations

Nano Energy

Volumn 29, Issue , 2016, Pages 369-377

  Zeng, Zhenhua ^a   Greeley, Jeffrey ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

DFT; Hydrated OH; Oxygen reduction reaction; Water Pt interfaces; XPS simulation

Indexed keywords

BINS; CALCULATIONS; CORE LEVELS; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ELECTROLYTIC REDUCTION; HYDRATION; INTERFACE STATES; OXYGEN; REDUCTION;

ATOMIC SCALE STRUCTURES; ELECTRIFIED WATER; ELECTROCHEMICAL OXYGEN REDUCTION; FIRST-PRINCIPLES CALCULATION; HYDRATED OH; OXYGEN REDUCTION REACTION; OXYGENATED SPECIES; STATE OF THE ART;

X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 84973470586     PISSN: 22112855     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.nanoen.2016.05.044     Document Type: Article

References (77)

1. [1] Gómez-Marín, A.M., Rizo, R., Feliu, J.M., Beilstein J. Nanotechnol. 4 (2013), 956–967.
2. [2] Greeley, J., Markovic, N.M., Energy Environ. Sci. 5 (2012), 9246–9256.
3. [3] M.J. Eslamibidgoli, J. Huang, T. Kadyk, A. Malek, M.H. Eikerling, Nano Energy.
4. [4] P. Strasser, S. Kühl, Nano Energy 〈doi:10.1016/j.nanoen.2016.1004.1047〉.
5. [5] H. Lv, D. Li, D. Strmcnik, A.P. Paulikas, N.M. Markovic, V.R. Stamenkovi, Nano Energy 〈 http://dx.doi.org/ 10.1016/j.nanoen.2016.1004.1008〉.
6. [6] Calle-Vallejo, F., Tymoczko, J., Colic, V., Vu, Q.H., Pohl, M.D., Morgenstern, K., Loffreda, D., Sautet, P., Schuhmann, W., Bandarenka, A.S., Science 350 (2015), 185–189.
7. [7] Casalongue, H.S., Kaya, S., Viswanathan, V., Miller, D.J., Friebel, D., Hansen, H.A., Nørskov, J.K., Nilsson, A., Ogasawara, H., Nat. Commun., 4, 2013, 2817.
8. [8] Greeley, J., Stephens, I.E.L., Bondarenko, A.S., Johansson, T.P., Hansen, H.A., Jaramillo, T.F., Rossmeisl, J., Chorkendorff, I., Nørskov, J.K., Nat. Chem. 1 (2009), 552–556.
9. [9] Nørskov, J.K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J.R., Bligaard, T., Jonsson, H., J. Phys. Chem. B 108 (2004), 17886–17892.
10. [10] Tripković, V., Skúlason, E., Siahrostami, S., Nørskov, J.K., Rossmeisl, J., Electrochim. Acta 55 (2010), 7975–7981.
11. [11] Lew, W., Crowe, M.C., Campbell, C.T., Carrasco, J., Michaelides, A., J. Phys. Chem. C 115 (2011), 23008–23012.
12. [12] Rossmeisl, J., Karlberg, G.S., Jaramillo, T., Norskov, J.K., Faraday Discuss. 140 (2009), 337–346.
13. [13] Hansen, H.A., Viswanathan, V., Nørskov, J.K., J. Phys. Chem. C 118 (2014), 6706–6718.
14. [14] M. Busch, N.B. Halck, U.I. Kramm, S. Siahrostami, P. Krtil, J. Rossmeisl, Nano Energy, 〈 http://dx.doi.org/ 10.1016/j.nanoen.2016.1004.1011〉.
15. [15] Viswanathan, V., Hansen, H.A., Rossmeisl, J., Jaramillo, T.F., Pitsch, H., Nørskov, J.K., J. Phys. Chem. C 116 (2012), 4698–4704.
16. [16] Björketun, M.E., Zeng, Z., Ahmed, R., Tripkovic, V., Thygesen, K.S., Rossmeisl, J., Chem. Phys. Lett. 555 (2013), 145–148.
17. [17] Zeng, Z., Hansen, M.H., Greeley, J.P., Rossmeisl, J., Björketun, M.E., J. Phys. Chem. C 118 (2014), 22663–22671.
18. [18] Marković, N.M., Ross, P.N. Jr, Surf. Sci. Rep. 45 (2002), 117–229.
19. [19] Tian, F., Jinnouchi, R., Anderson, A.B., J. Phys. Chem. C 113 (2009), 17484–17492.
20. [20] Fiorin, V., Borthwick, D., King, D.A., Surf. Sci. 603 (2009), 1360–1364.
21. [21] Karp, E.M., Campbell, C.T., Studt, F., Abild-Pedersen, F., Nørskov, J.K., J. Phys. Chem. C 116 (2012), 25772–25776.
22. [22] Lew, W., Crowe, M.C., Karp, E., Campbell, C.T., J. Phys. Chem. C 115 (2011), 9164–9170.
23. [23] Schiros, T., Näslund, L.Å., Andersson, K., Gyllenpalm, J., Karlberg, G.S., Odelius, M., Ogasawara, H., Pettersson, L.G.M., Nilsson, A., J. Phys. Chem. C 111 (2007), 15003–15012.
24. [24] Wakisaka, M., Udagawa, Y., Suzuki, H., Uchida, H., Watanabe, M., Energy Environ. Sci. 4 (2011), 1662–1666.
25. [25] Ogasawara, H., Brena, B., Nordlund, D., Nyberg, M., Pelmenschikov, A., Pettersson, L.G., Nilsson, A., Phys. Rev. Lett., 89, 2002, 276102.
26. [26] Baraldi, A., Comelli, G., Lizzit, S., Kiskinova, M., Paolucci, G., Surf. Sci. Rep. 49 (2003), 169–224.
27. [27] Pirug, G., Ritke, C., Bonzel, H.P., Surf. Sci. 241 (1991), 289–301.
28. [28] Henderson, M.A., Surf. Sci. Rep. 46 (2002), 1–308.
29. [29] Hodgson, A., Haq, S., Surf. Sci. Rep. 64 (2009), 381–451.
30. [30] Wakisaka, M., Suzuki, H., Mitsui, S., Uchida, H., Watanabe, M., Langmuir 25 (2009), 1897–1900.
31. [31] Axnanda, S., Crumlin, E.J., Mao, B., Rani, S., Chang, R., Karlsson, P.G., Edwards, M.O.M., Lundqvist, M., Moberg, R., Ross, P., Hussain, Z., Liu, Z., Sci. Rep., 5, 2015, 9788.
32. [32] Yoshida, M., Kondoh, H., Chem. Rec. 14 (2014), 806–818.
33. [33] Stoerzinger, K.A., Hong, W.T., Crumlin, E.J., Bluhm, H., Shao-Horn, Y., Acc. Chem. Res. 48 (2015), 2976–2983.
34. [34] Opitz, A.K., Nenning, A., Rameshan, C., Rameshan, R., Blume, R., Hävecker, M., Knop-Gericke, A., Rupprechter, G., Fleig, J., Klötzer, B., Angew. Chem. Int. Ed. 54 (2015), 2628–2632.
35. [35] Abrahami, S.T., Hauffman, T., de Kok, J.M.M., Mol, J.M.C., Terryn, H., J. Phys. Chem. C 119 (2015), 19967–19975.
36. [36] Zhang, C., Yu, Y., Grass, M.E., Dejoie, C., Ding, W., Gaskell, K., Jabeen, N., Hong, Y.P., Shavorskiy, A., Bluhm, H., Li, W.-X., Jackson, G.S., Hussain, Z., Liu, Z., Eichhorn, B.W., J. Am. Chem. Soc. 135 (2013), 11572–11579.
37. [37] Ryo, T., Hiroshi, K., J. Phys. Condens. Matter, 27, 2015, 083003.
38. [38] Wang, J.G., Li, W.X., Borg, M., Gustafson, J., Mikkelsen, A., Pedersen, T.M., Lundgren, E., Weissenrieder, J., Klikovits, J., Schmid, M., Hammer, B., Andersen, J.N., Phys. Rev. Lett., 95, 2005, 256102.
39. [39] Ji, W., Lu, Z.-Y., Gao, H., Phys. Rev. Lett., 97, 2006, 246101.
40. [40] Zhang, W., Yang, J., Luo, Y., Monti, S., Carravetta, V., J. Chem. Phys. 129 (2008), 064703–064708.
41. [41] Zeng, Z.-H., Da Silva, J.L.F., Deng, H.-Q., Li, W.-X., Phys. Rev. B, 79, 2009 205413-205413.
42. [42] Zeng, Z., Ma, X., Ding, W., Li, W., Sci. China Chem. 53 (2010), 402–410.
43. [43] Butcher, D.R., Grass, M.E., Zeng, Z., Aksoy, F., Bluhm, H., Li, W.-X., Mun, B.S., Somorjai, G.A., Liu, Z., J. Am. Chem. Soc. 133 (2011), 20319–20325.
44. [44] Paz-Borbón, L.O., Hellman, A., Grönbeck, H., J. Phys. Chem. C 116 (2012), 3545–3551.
45. [45] Boes, J.R., Kondratyuk, P., Yin, C., Miller, J.B., Gellman, A.J., Kitchin, J.R., Surf. Sci. 640 (2015), 127–132.
46. [46] Bray, J.M., Smith, J.L., Schneider, W.F., Top. Catal. 57 (2014), 89–105.
47. [47] Kresse, G., Hafner, J., Phys. Rev. B 48 (1993), 13115–13118.
48. [48] Kresse, G., Furthmuller, J., Comput. Mater. Sci. 6 (1996), 15–50.
49. [49] Blochl, P.E., Phys. Rev. B 50 (1994), 17953–17979.
50. [50] Kresse, G., Joubert, D., Phys. Rev. B 59 (1999), 1758–1775.
51. [51] Marsman, M., Kresse, G., J. Chem. Phys., 125, 2006, 104101.
52. [52] Perdew, J.P., Burke, K., Ernzerhof, M., Phys. Rev. Lett. 77 (1996), 3865–3868.
53. [53] Hammer, B., Hansen, L.B., Nørskov, J.K., Phys. Rev. B 59 (1999), 7413–7421.
54. [54] Klimes, J., Bowler, D.R., Michaelides, A., Phys. Rev. B, 83, 2011, 195131.
55. [55] Wellendorff, J., Lundgaard, K.T., Møgelhøj, A., Petzold, V., Landis, D.D., Nørskov, J.K., Bligaard, T., Jacobsen, K.W., Phys. Rev. B, 85, 2012, 235149.
56. [56] Jackson, S.M., Nield, V.M., Whitworth, R.W., Oguro, M., Wilson, C.C., J. Phys. Chem. B 101 (1997), 6142–6145.
57. [57] Raza, Z., Alfe, D., Salzmann, C.G., Klimes, J., Michaelides, A., Slater, B., Phys. Chem. Chem. Phys. 13 (2011), 19788–19795.
58. [58] Mortensen, J.J., Kaasbjerg, K., Frederiksen, S.L., Nørskov, J.K., Sethna, J.P., Jacobsen, K.W., Phys. Rev. Lett., 95, 2005, 216401.
59. [59] Mortensen, J.J., Hansen, L.B., Jacobsen, K.W., Phys. Rev. B, 71, 2005, 035109.
60. [60] Alchagirov, A.B., Perdew, J.P., Boettger, J.C., Albers, R.C., Fiolhais, C., Phys. Rev. B, 67, 2003, 026103.
61. [61] Vincenzo, F., Methfessel, M., J. Phys. Condens Matter, 8, 1996, 6525.
62. [62] Mavrikakis, M., Stoltze, P., Nørskov, J.K., Catal. Lett. 64 (2000), 101–106.
63. [63] Wang, J.G., Hammer, B., J. Chem. Phys., 124, 2006, 184704.
64. [64] Ha, Y., Zeng, Z., Cohen, Y., Greeley, J., Gewirth, A.A., J. Phys. Chem. C 120 (2016), 8674–8683.
65. [65] Köhler, L., Kresse, G., Phys. Rev. B, 70, 2004, 165405.
66. [66] Whalley, E., J. Chem. Phys. 81 (1984), 4087–4092.
67. [67] Zeng, Z., Bjorketun, M.E., Ebbesen, S., Mogensen, M.B., Rossmeisl, J., Phys. Chem. Chem. Phys. 15 (2013), 6769–6772.
68. [68] Zeng, Z., Greeley, J., Catal. Commun. 52 (2014), 78–83.
69. [69] Carrasco, J., Santra, B., Klimeš, J., Michaelides, A., Phys. Rev. Lett., 106, 2011, 026101.
70. [70] Zeng, Z., Chan, M.K.Y., Zhao, Z.-J., Kubal, J., Fan, D., Greeley, J., J. Phys. Chem. C 119 (2015), 18177–18187.
71. [71] Zeng, Z., Calle-Vallejo, F., Mogensen, M.B., Rossmeisl, J., Phys. Chem. Chem. Phys. 15 (2013), 7526–7533.
72. [72] Clayborne, A., Chun, H.-J., Rankin, R.B., Greeley, J., Angew. Chem. Int. Ed. 54 (2015), 8255–8258.
73. [73] Peuckert, M., Bonzel, H.P., Surf. Sci. 145 (1984), 239–259.
74. [74] J. Herranz, J. Durst, E. Fabbri, A. Patru, X. Cheng, A.A. Permyakova, T.J. Schmidt, Nano Energy, 〈http://dx.doi.org/10.1016/j.nanoen.2016.1001.1027〉.
75. [75] Strmcnik, D., Kodama, K., van der Vliet, D., Greeley, J., Stamenkovic, V.R., Marković, N.M., Nat. Chem. 1 (2009), 466–472.
76. [76] Stamenkovic, V.R., Fowler, B., Mun, B.S., Wang, G.F., Ross, P.N., Lucas, C.A., Markovic, N.M., Science 315 (2007), 493–497.
77. [77] Stamenkovic, V., Mun, B.S., Mayrhofer, K.J.J., Ross, P.N., Markovic, N.M., Rossmeisl, J., Greeley, J., Nørskov, J.K., Angew. Chem. Int. Ed. 45 (2006), 2897–2901.