The origin of enhanced electrocatalytic activity of Pt-M (M = Fe, Co, Ni, Cu, and W) alloys in PEM fuel cell cathodes: A DFT computational study

Computational and Theoretical Chemistry

Volumn 1048, Issue , 2014, Pages 69-76

  Ou, Lihui ^a  

^a HUNAN UNIVERSITY OF ARTS AND SCIENCE   (China)

Author keywords

Alloy catalyst; Electrocatalytic activity; Electronic structure; Stability

Indexed keywords

EID: 84907493830     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2014.09.017     Document Type: Article

References (128)

1. Huang S.Y., Ganesan P., Park S., Popov B.N. Development of a titanium dioxide-supported platinum catalyst with ultrahigh stability for polymer electrolyte membrane fuel cell applications. J. Am. Chem. Soc. 2009, 131:13898-13899.
2. Lubitz W., Tumas W. Hydrogen: an overview. Chem. Rev. 2007, 107:3900-3903.
3. Gasteiger H.A., Kocha S.S., Sompalli B., Wagner F.T. Activity benchmarks and requirements for Pt, Pt-alloy, and non-Pt oxygen reduction catalysts for PEMFCs. Appl. Catal. B 2005, 56:9-35.
4. Huang S.Y., Chang S.M., Lin C.L., Chen C.H., Yeh C.T. Promotion of electrochemical activity of bimetallic platinum-ruthenium catalyst by oxidation-induced segregation. J. Phys. Chem. B 2006, 110:23300-23305.
5. He T., Kreidler E., Xiong L., Luo J., Zhong C.J. Alloy electrocatalysts combinatorial discovery and nanosynthesis. J. Electrochem. Soc. 2006, 153:A1637-A1643.
6. Luo J., Han L., Kariuki N.N., Wang L.Y., Mott D., Zhong C.J., He T. Synthesis and characterization of monolayer-capped PtVFe nanoparticles with controllable sizes and composition. Chem. Mater. 2005, 17:5282-5290.
7. Luo J., Kariuki N., Han L., Wang L.Y., Zhong C.J., He T. Preparation and characterization of carbon-supported PtVFe electrocatalysts. Electrochim. Acta 2006, 51:4821-4827.
8. Luo J., Wang L.Y., Mott D., Njoki P.N., Kariuki N., Zhong C.J., He T. Ternary alloy nanoparticles with controllable sizes and composition and electrocatalytic activity. J. Mater. Chem. 2006, 16:1665-1673.
9. Zhong C.J., Luo J., Njoki P.N., Mott D., Wanjala B., Loukrakpam R., Lim S., Wang L., Fang B., Xu Z.C. Fuel cell technology: nano-engineered multimetallic catalysts. Energy Environ. Sci. 2008, 1:454-466.
10. Wanjala B.N., Loukrakpam R., Luo J., Njoki P.N., Mott D., Zhong C.J., Shao M., Protsailo L., Kawamura T. Thermal treatment of PtNiCo electrocatalysts: effects of nanoscale strain and structure on the activity and stability for the oxygen reduction reaction. J. Phys. Chem. C 2010, 114:17580-17590.
11. Fang B., Luo J., Njoki P.N., Loukrakpam R., Mott D., Wanjala B., Hu X., Zhong C.J. Nanostructured PtVFe catalysts: electrocatalytic performance in proton exchange membrane fuel cells. Electrochem. Commun. 2009, 11:1139-1141.
12. Gasteiger H.A., Markovic N.M. Just a dream-or future reality?. Science 2009, 324:48-49.
13. Jeon M.K., McGinn P.J. Composition dependence of ternary Pt-Ni-Cr catalyst activity for the methanol electro-oxidation reaction. J. Power Sources 2009, 194:737-745.
14. Jeon M.K., Cooper J.S., McGinn P.J. Investigation of PtCoCr/C catalysts for methanol electro-oxidation identified by a thin film combinatorial method. J. Power Sources 2009, 192:391-395.
15. Wanjala B.N., Luo J., Loukrakpam R., Fang B., Mott D., Njoki P.N., Engelhard M., Naslund H.R., Wu J.K., Wang L.C., Malis O., Zhong C.J. Nanoscale alloying, phase-segregation, and core-shell evolution of gold-platinum nanoparticles and their electrocatalytic effect on oxygen reduction reaction. Chem. Mater. 2010, 22:4282-4294.
16. Wang C., Markovic N.M., Stamenkovic V.R. Advanced platinum alloy electrocatalysts for the oxygen reduction reaction. ACS Catal. 2012, 2:891-898.
17. Tao F., Grass M.E., Zhang Y.W., Butcher D.R., Aksoy F., Aloni S., Altoe V., Alayoglu S., Renzas J.R., Tsung C.K., Zhu Z.W., Liu Z., Salmeron M., Somorjai G.A. Evolution of structure and chemistry of bimetallic nanoparticle catalysts under reaction conditions. J. Am. Chem. Soc. 2010, 132:8697-8703.
18. Greeley J., Mavrikakis M. Alloy catalysts designed from first principles. Nat. Mater. 2004, 3:810-815.
19. Stamenkovic V.R., Mun B.S., Arenz M., Mayrhofer K.J.J., Lucas C.A., Wang G.F., Ross P.N., Markovic N.M. Trends in electrocatalysis on extended and nanoscale Pt-bimetallic alloy surfaces. Nat. Mater. 2007, 6:241-247.
20. Strasser P., Koh S., Anniyev T., Greeley J., More K., Yu C.F., Liu Z.C., Kaya S., Nordlund D., Ogasawara H., Toney M.F., Nilsson A. Lattice-strain control of the activity in dealloyed core-shell fuel cell catalysts. Nat. Chem. 2010, 2:454-460.
21. Toda T., Igarashi H., Uchida H., Watanabe M. Enhancement of the electroreduction of oxygen on Pt alloys with Fe, Ni, and Co. J. Electrochem. Soc. 1999, 146:3750-3756.
22. Zhang J., Sasaki K., Sutter E., Adzic R.R. Stabilization of platinum oxygen-reduction electrocatalysts using gold clusters. Science 2007, 315:220-222.
23. Ataee-Esfahani H., Wang L., Nemoto Y., Yamauchi Y. Synthesis of bimetallic Au at Pt nanoparticles with Au core and nanostructured Pt shell toward highly active electrocatalysts. Chem. Mater. 2010, 22:6310-6318.
24. Li W.Z., Chen Z.W., Xu L.B., Yan Y.S. A solution-phase synthesis method to highly active Pt-Co/C electrocatalysts for proton exchange membrane fuel. J. Power Sources 2010, 195:2534-2540.
25. Mazumder V., Chi M.F., More K.L., Sun S.H. Synthesis and characterization of multimetallic Pd/Au and Pd/Au/FePt core/shell nanoparticles. Angew. Chem., Int. Ed. 2010, 49:9368-9372.
26. 3Ni(111) via increased surface site availability. Science 2007, 315:493-497.
27. Koh S., Strasser P. Electrocatalysis on bimetallic surfaces: modifying catalytic reactivity for oxygen reduction by voltammetric surface. J. Am. Chem. Soc. 2007, 129:12624-12625.
28. 3Co" nanoparticles: atomically resolved chemical compositions and structures. J. Phys. Chem. C 2009, 113:1109-1125.
29. Wakisaka W., Suzuki H., Mitsui S., Uchida H., Watanabe M. Increased oxygen coverage at Pt-Fe alloy cathode for the enhanced oxygen reduction reaction studied by EC-XPS. J. Phys. Chem. C 2008, 112:2750-2755.
30. Stamenkovic V., Mun B.S., Mayrhofer K.J.J., Ross P.N., Markovic N.M., Rossmeisl J., Greeley J., Nørskov J.K. Changing the activity of electrocatalysts for oxygen reduction by tuning the surface electronic structure. Angew. Chem. Int. Ed. 2006, 45:2897-2901.
31. Paulus U.A., Wokaun A., Scherer G.G. Oxygen reduction on carbon-supported Pt-Ni and Pt-Co alloy catalysts. J. Phys. Chem. B 2002, 106:4181-4191.
32. Koh S., Leisch J., Toney M.F., Strasser P. Structure-activity-stability relationships of Pt-Co alloy electrocatalysts in gas-diffusion electrode layers. J. Phys. Chem. C 2007, 111:3744-3752.
33. Wang J., Yin G., Shao Y., Zhang S., Wang Z., Gao Y. Effect of carbon black support corrosion on the durability of Pt/C catalyst. J. Power Sources 2007, 171:331-339.
34. Wang X., Kumar R., Myers D.J. Effect of voltage on platinum dissolution relevance to polymer electrolyte fuel cells. Electrochem. Solid State Lett. 2006, 9:A225-A227.
35. Mukerjee S., Srinivasan S. Enhanced electrocatalysis of oxygen reduction on platinum alloys in proton exchange membrane fuel cells. J. Electroanal. Chem. 1993, 357:201-224.
36. Wang C., Chi M., Li D., van der Vliet D., Wang G., Lin Q.F., Mitchell J., More K.L., Markovic N.M., Stamenkovic V.R. Synthesis of homogeneous Pt-bimetallic nanoparticles as highly efficient electrocatalysts. ACS Catal. 2011, 1:1355-1359.
37. Arico A.S., Stassi A., Gatto I., Monforte G., Passalacqua E., Antonucci V. Surface properties of Pt and PtCo electrocatalysts and their influence on the performance and degradation of high-temperature polymer electrolyte fuel cells. J. Phys. Chem. C 2010, 114:15823-15836.
38. Chen S., Gasteiger H.A., Hayakawa K., Tada T., Shao-Horn Y. Platinum-alloy cathode catalyst degradation in proton exchange membrane fuel cells: nanometer-scale compositional and morphological changes. J. Electrochem. Soc. 2010, 157:A82-A97.
39. Paulus U.A., Wokaun A., Scherer G.G., Schmidt T.J., Stamenkovic V., Markovic N.M., Ross P.N. Oxygen reduction on high surface area Pt-based alloy catalysts in comparison to well defined smooth bulk alloy electrodes. Electrochim. Acta 2002, 47:3787-3798.
40. Matsutani K., Tada T., Hayakawa K. Effect of particle size of platinum and platinum-cobalt catalysts on stability against load cycling. Platinum Met. Rev. 2010, 54:223-232.
41. Yu P., Pemberton M., Plasse P. PtCo/C cathode catalyst for improved durability in PEMFCs. J. Power Sources 2005, 144:11-20.
42. Wakabayashi N., Takeichi M., Uchida H., Watanabe M. Temperature dependence of oxygen reduction activity at Pt-Fe, Pt-Co, and Pt-Ni alloy electrodes. J. Phys. Chem. B 2005, 109:5836-5841.
43. Santiago E.I., Varanda L.C., Villullas H.M. Carbon-supported Pt-Co catalysts prepared by a modified polyol process as cathodes for PEM fuel cells. J. Phys. Chem. C 2007, 111:3146-3151.
44. Leontyev I.N., Guterman V.E., Pakhomova E.B., Timoshenko P.E., Guterman A.V., Zakharchenko I.N., Petin G.P., Dkhil B. XRD and electrochemical investigation of particle size effects in platinum-cobalt cathode electrocatalysts for oxygen reduction. J. Alloys Compd. 2010, 500:241-246.
45. Loukrakpam R., Luo J., He T., Chen Y., Xu Z., Njoki P.N., Wanjala B.N., Fang B., Mott D., Yin J., Klar J., Powell B., Zhong C.J. Nanoengineered PtCo and PtNi catalysts for oxygen reduction reaction: an assessment of the structural and electrocatalytic properties. J. Phys. Chem. C 2011, 115:1682-1694.
46. Mani P., Srivastava R., Strasser P. Dealloyed binary PtM3 (M = Cu Co, Ni) and ternary PtNi3M (M = Cu Co, Fe, Cr) electrocatalysts for the oxygen reduction reaction: performance in polymer electrolyte membrane fuel cells. J. Power Sources 2011, 196:666-673.
47. 3nanoparticle electrocatalyst for oxygen reduction reaction in polymer electrolyte membrane fuel cell. J. Power Sources 2011, 196:5240-5249.
48. Dai Y., Ou L.H., Liang W., Yang F., Liu Y.W., Chen S.L. Efficient and superiorly durable Pt-lean electrocatalysts of Pt-W alloys for the oxygen reduction reaction. J. Phys. Chem. C 2011, 115:2162-2168.
49. Zhang J., Vukmirovic M.B., Sasaki K., Nilekar A.U., Mavrikakis M., Adzic R.R. Mixed-metal pt monolayer electrocatalysts for enhanced oxygen reduction kinetics. J. Am. Chem. Soc. 2005, 127:12480-12481.
50. Chen Y., Liang Z., Yang F., Liu Y., Chen S. Ni-Pt core-shell nanoparticles as oxygen reduction electrocatalysts: effect of Pt shell coverage. J. Phys. Chem. C 2011, 115:24073-24079.
51. Yang H. Platinum-based electrocatalysts with core-shell nanostructures. Angew. Chem., Int. Ed. 2011, 50:2674-2676.
52. Wang C., Chi M., Li D., Strmcnik D., van der Vliet D., Wang G., Komanicky V., Chang K.C., Paulikas A.P., Tripkovic D., Pearson J., More K.L., Markovic N.M., Stamenkovic V.R. Design and synthesis of bimetallic electrocatalyst with multilayered Pt-skin surfaces. J. Am. Chem. Soc. 2011, 133:14396-14403.
53. Zhang J., Mo Y., Vukmirovic M.B., Klie R., Sasaki K., Adzic R.R. Platinum monolayer electrocatalysts for O2 reduction: Pt monolayer on Pd(111) and on carbon-supported Pd nanoparticles. J. Phys. Chem. B 2004, 108:10955-10964.
54. Adzic R.R., Zhang J., Sasaki K., Vukmirovic M.B., Shao M., Wang J.X., Nilekar A.U., Mavrikakis M., Valerio J.A., Uribe F. Platinum monolayer fuel cell electrocatalysts. Top. Catal. 2007, 46:249-262.
55. Sasaki K., Wang J.X., Naohara H., Marinkovic N., More K., Inada H., Adzic R.R. Recent advances in platinum monolayer electrocatalysts for oxygen reduction reaction: scale-up synthesis, structure and activity of Pt shells on Pd cores. Electrochim. Acta 2010, 55:2645-2652.
56. Zhang J., Vukmirovic M.B., Xu Y., Mavrikakis M., Adzic R.R. Controlling the catalytic activity of platinum-monolayer electrocatalysts for oxygen reduction with different substrates. Angew. Chem., Int. Ed. 2005, 44:2132-2135.
57. Greeley J., Stephens I.E.L., Bondarenko A.S., Johansson T.P., Hansen H.A., Jaramillo T.F., Rossmeisl J., Horkendorff I., Nørskov J.K. Alloys of platinum and early transition metals as oxygen reduction electrocatalysts. Nat. Chem. 2009, 1:552-556.
58. Shao M., Peles A., Shoemaker K. Electrocatalysis on platinum nanoparticles: particle size effect on oxygen reduction reaction activity. Nano Lett. 2011, 11:3714-3719.
59. Xin H.L., Mundy J.A., Liu Z., Cabezas R., Hovden R., Kourkoutis L.F., Zhang J., Subramanian N.P., Makharia R., Wagner F.T., Muller D.A. Atomic-resolution spectroscopic imaging of ensembles of nanocatalyst particles across the life of a fuel cell. Nano Lett. 2012, 12:490-497.
60. 3Co" nanoparticle catalyst degradation in proton-exchange membrane fuel cells. J. Phys. Chem. Lett. 2012, 3:161-166.
61. Wang J.X., Inada H., Wu L., Zhu Y., Choi Y., Liu P., Zhou W.P., Adzic R.R. Oxygen reduction on well-defined core-shell nanocatalysts: particle size, facet, and Pt shell thickness effects. J. Am. Chem. Soc. 2009, 131:17298-17302.
62. Beard B.C., Ross P.N. The Structure and activity of Pt-Co alloys as oxygen reduction electrocatalysts. J. Electrochem. Soc. 1990, 137:3368-3374.
63. Mukerjee S., Srinivasan S., Soriaga M.P., McBreen J. Effect of preparation conditions of Pt alloys on their electronic, structural, and electrocatalytic activities for oxygen reduction-XRD, XAS, and electrochemical studies. J. Phys. Chem. 1995, 99:4577-4589.
64. Huang Q., Yang H., Tang Y., Lu T., Akins D.L. Carbon-supported Pt-Co alloy nanoparticles for oxygen reduction reaction. Electrochem. Commun. 2006, 8:1220-1224.
65. Stamenkovic V.R., Mun B.S., Mayrhofer K.J.J., Ross P.N., Markovic N.M. Effect of surface composition on electronic structure, stability, and electrocatalytic properties of Pt-transition metal alloys: Pt-skin versus Pt-skeleton surfaces. J. Am. Chem. Soc. 2006, 128:8813-8819.
66. Antolini E., Salgado J.R.C., Giz M.J., Gonzalez E.R. Effects of geometric and electronic factors on ORR activity of carbon supported Pt-Co electrocatalysts in PEM fuel cells. Int. J. Hydrogen Energy 2005, 30:1213-1220.
67. Hwang B.J., Kumar S.M.S., Chen C.H., Cheng M.Y., Liu D.G., Lee J.F. An investigation of structure-catalytic activity relationship for Pt-Co/C bimetallic nanoparticles toward the oxygen reduction reaction. J. Phys. Chem. C 2007, 111:15267-15276.
68. x electrocatalysts for oxygen reduction reaction as investigated by X-ray absorption spectroscopy. J. Phys. Chem. C 2009, 113:12674-12681.
69. Lima F.H.B., de Castro J.F.R., Santos L.G.R.A., Ticianelli E.A. Electrocatalysis of oxygen reduction on carbon-supported Pt-Co nanoparticles with low Pt content. J. Power Sources 2009, 190:293-300.
70. Kobayashi M., Hidai S., Niwa H., Harada Y., Oshima M., Horikawa Y., Tokushima T., Shin S., Nakamori Y., Aoki T. Co oxidation accompanied by degradation of Pt-Co alloy cathode catalysts in polymer electrolyte fuel cells. Phys. Chem. Chem. Phys. 2009, 11:8226-8230.
71. Kitchin J.R., Nørskov J.K., Barteau M.A., Chen J.G. Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals. J. Chem. Phys. 2004, 120:10240-10246.
72. Nørskov J.K., Rossmeisl J., Logadottir A., Lindqvist L., Kitchin J.R., Bligaard T., Jónsson H. Origin of the overpotential for oxygen reduction at a fuel cell cathode. J. Phys. Chem. B 2004, 108:17886-17892.
73. 2 on Pt-Co and Pt-Fe alloys. J. Am. Chem. Soc. 2004, 126:4717-4725.
74. Hirunsit P., Balbuena P.B. Effects of water and electric field on atomic oxygen adsorption on Pt-Co alloys. Surf. Sci. 2009, 603:3239-3248.
75. 3M (M = Co, Ir) alloys. Surf. Sci. 2008, 602:3531-3539.
76. Ogasawara H., Brena B., Nordlund D., Nyberg M., Pelmenschikov A., Pettersson L.G.M., Nilsson A. Structure and bonding of water on Pt(111). Phys. Rev. Lett. 2002, 89:276102.
77. Mun B.S., Watanabe M., Rossi M., Stamenkovic V., Markovic N.M., Ross P.N. A study of electronic structures of Pt3M (M = Ti, V, Cr, Fe Co, Ni) polycrystalline alloys with valence-band photoemission spectroscopy. J. Chem. Phys. 2005, 123:204717.
78. Kitchin J.R., Nørskov J.K., Barteau M.A., Chen J.G. Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces. Phys. Rev. Lett. 2004, 93:156801.
79. Mavrikakis M., Hammer B., Nørskov J.K. Effect of strain on the reactivity of metal surfaces. Phys. Rev. Lett. 1998, 81:2819-2822.
80. Kinne M., Fuhrmann T., Zhu J.F., Tränkenschuh B., Denecke R., Steinrück H.P. Coadsorption of D2O and CO on Pt(111) studied by in situ high-resolution X-ray photoelectron spectroscopy. Langmuir 2004, 20:1819-1826.
81. 2 on Pt(111) studied by different core level spectroscopy methods. Surf. Sci. 1995, 342:119-133.
82. 4. Langmuir 2011, 27:2058-2066.
83. Kuzume A., Herrero E., Feliu J.M. Oxygen reduction on stepped platinum surfaces in acidic media. J. Electroanal. Chem. 2007, 599:333-343.
84. Mukerjee S., Srinivasan S., Soriaga M., McBreen J. Role of structural and electronic properties of Pt and Pt alloys on electrocatalysis of oxygen reduction. J. Electrochem. Soc. 1995, 142:1409-1422.
85. 2 reduction on Pt-Fe alloys. J. Electroanal. Chem. 1999, 460:258-262.
86. Toda T., Igarashi H., Watanabe M. Role of electronic property of Pt and Pt alloys on electrocatalytic reduction of oxygen. J. Electrochem. Soc. 1998, 145:4185-4188.
87. 3Co alloy surfaces. J. Phys. Chem. B 2002, 106:11970-11979.
88. Igarashi H., Fujino T., Zhu Y., Uchida H., Watanabe M. CO tolerance of Pt alloy electrocatalysts for polymer electrolyte fuel cells and the detoxification mechanism. Phys. Chem. Chem. Phys. 2001, 3:306-314.
89. 0.8 and roughened platinum. J. Electrochem. Soc. 1988, 135:1431-1436.
90. Wan L.J., Moriyama T., Ito M., Uchida H., Watanabe M. In situ STM imaging of surface dissolution and rearrangement of a Pt-Fe alloy electrocatalyst in electrolyte solution. Chem. Commun. 2002, 10:28-29.
91. Watanabe M., Tsurumi K., Mizukami T., Nakamura T., Stonehart P. Activity and stability of ordered and disordered Co-Pt alloys for phosphoric acid fuel cells. J. Electrochem. Soc. 1994, 141:2659-2668.
92. Ruban A.V., Skriver H.L., Nørskov J.K. Surface segregation energies in transition-metal alloys. Phys. Rev. B 1999, 59:15990-16000.
93. 20(111) single-crystal alloy. Surf. Sci. 1994, 302:121-125.
94. Markovic N.M., Ross P.N. Surface science studies of model fuel cell electrocatalysts. Surf. Sci. Rep. 2002, 45:121-229.
95. Kohn W. Nobel lecture: electronic structure of matter-wave functions and density functionals. Rev. Mod. Phys. 1999, 71:1253-1266.
96. Bligaard T., Nørskov J.K. Ligand effects in heterogeneous catalysis and electrochemistry. Electrochim. Acta 2007, 52:5512-5516.
97. Nørskov J.K., Bligaard T., Rossmeisl J., Christensen C.H. Towards the computational design of solid catalysts. Nat. Chem. 2009, 1:37-46.
98. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
99. Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 1990, 41:7892-7895.
100. Methfessel M., Paxton A.T. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 1989, 40:3616-3621.
101. S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi. PWSCF and PHONON: Plane-Wave Pseudo-Potential Codes, 2001,
102. Kokalj A. XCrySDen-a new program for displaying crystalline structures and electron densities. J. Mol. Graphics Modell. 1999, 17:176-179.
103. A. Kokalj, M. Causa. Scientific Visualization in Computational Quantum Chemistry, in: Proceedings of High Performance Graphics Systems and Applications European Workshop; CINECA-Interuniversity Consortium. Bologna, Italy, 2000.
104. A. Kokalj, M. Causà, XCrySDen: (X-Window) CRYstalline Structures and DENsities, 2001, .
105. Jóhannesson G.H., Bligaard T., Ruban A.V., Skriver H.L., Jacobsen K.W., Nørskov J.K. Combined electronic structure and evolutionary search approach to materials design. Phys. Rev. Lett. 2002, 88:255506.
106. Ruban A.V., Skriver H.L., Nørskov J.K. Crystal-structure contribution to the solid solubility in transition metal alloys. Phys. Rev. Lett. 1998, 80:1240.
107. Hammer B., Nørskov J.K. Electronic factors determining the reactivity of metal surfaces. Surf. Sci. 1995, 343:211-220.
108. Hammer B., Nørskov J.K. Why gold is the noblest of all the metals. Nature 1995, 376:238-240.
109. Sluiter M.H.F., Colinet C., Pasturel A. Ab initio calculation of the phase stability in Au-Pd and Ag-Pt alloys. Phys. Rev. B 2006, 73:174204.
110. Wand L.G., Zunger A. Why are 3d-5d compounds CuAu and NiPt stable, whereas the 3d-4d compounds CuAg and NiPd are not. Phys. Rev. B 2003, 67:0921023.
111. Løvvik O.M. Surface segregation in palladium based alloys from density-functional calculations. Surf. Sci. 2005, 583:100-106.
112. Nørskov J.K., Bligaard T., Logadottir A., Bahn S., Hansen L.B., Bollinger M., Bengaard H., Hammer B., Sljivancanin Z., Mavrikakis M., Xu Y., Dahl S., Jacobsen C.J.H. Universality in heterogeneous catalysis. J. Catal. 2002, 209:275-278.
113. Allinger N.L., Zhou X.F., Bergsma J. Molecular mechanics parameters. J. Mol. Struct.: THEOCHEM 1994, 312:69-83.
114. De Boer F.R., Boom R., Mattens W.C.M., Miedema A.R., Niessen A.K. Cohesion in Metals 1988, Amsterdam, North-Holland.
115. Ou L.H., Chen S.L. Comparative study of oxygen reduction reaction mechanisms on the Pd(111) and Pt(111) surfaces in acid medium by DFT. J. Phys. Chem. C 2013, 117:1342-1349.
116. Hammer B., Nørskov J.K. Theoretical surface science and catalysis-calculations and concepts. Adv. Catal. 2000, 45:71-129.
117. Greeley J., Nørskov J.K., Mavrikakis M. Electronic structure and catalysis on metal surfaces. Annu. Rev. Phys. Chem. 2002, 53:319-348.
118. Hammer B., Morikawa Y., Nørskov J.K. CO chemisorption at metal surfaces and overlayers. Phys. Rev. Lett. 1996, 76:2141-2144.
119. Alfonso D.R., Cugini A.V., Sholl D.S. Density functional theory studies of sulfur binding on Pd, Cu and Ag and their alloys. Surf. Sci. 2003, 546:12-26.
120. Kibler L.A., El-Aziz A.M., Hoyer R., Kolb D.M. Gezielte Veränderung der katalytischen Aktivität einer palladium-monoschicht durch dehnung oder kompression. Angew. Chem. 2005, 117:2116-2120.
121. ML/Au(111) surfaces. J. Catal. 2000, 191:301-317.
122. Roudgar A., Groß A. Local reactivity of metal overlayers: density functional theory calculations of Pd on Au. Phys. Rev. B 2003, 67:033409.
123. Gajdoš M., Eichler A., Hafner J. CO adsorption on close-packed transition and noble metal surfaces: trends from ab initio calculations. J. Phys. Condens. Matter 2004, 16:1141-1164.
124. Yasuda K., Taniguchi A., Akita T., Ioroi T., Siroma Z. Platinum dissolution and deposition in the polymer electrolyte membrane of a PEM fuel cell as studied by potential cycling. Phys. Chem. Chem. Phys. 2006, 8:746-752.
125. Greeley J., Nørskov J.K. Electrochemical dissolution of surface alloys in acids: thermodynamic trends from first-principles calculations. Electrochim. Acta 2007, 52:5829-5836.
126. 3Cr alloy (111) surface. J. Electrochem. Soc. 2004, 151:E340-E347.
127. 3Co(111) electrodes in acid. J. Electrochem. Soc. 2005, 152:E193-E199.
128. 3Cr(111) in acid. J. Electrochem. Soc. 2004, 151:E85-E91.