Simulating temperature programmed desorption of oxygen on Pt(111) using DFT derived coverage dependent desorption barriers

Topics in Catalysis

Volumn 57, Issue 1-4, 2014, Pages 106-117

  Miller, Spencer D ^a   Pushkarev, Vladimir V ^a   Gellman, Andrew J ^a   Kitchin, John R ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

Coverage dependence; Density functional theory; Late transition metals; Temperature programmed desorption

Indexed keywords

ADSORPTION ENERGIES; COVERAGE DEPENDENCE; COVERAGE DEPENDENT ADSORPTIONS; DISSOCIATIVE ADSORPTION; EXPERIMENTAL SPECTRA; EXPERIMENTAL VALUES; LATE TRANSITION METALS; SIMULATED SPECTRA;

ADSORPTION; DENSITY FUNCTIONAL THEORY; METAL ANALYSIS; OXYGEN; PLATINUM; QUALITY CONTROL;

TEMPERATURE PROGRAMMED DESORPTION;

EID: 84896585411     PISSN: 10225528     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11244-013-0166-3     Document Type: Article

References (50)

1. Ajo HM, Ihm H, Moilanen DE, Campbell CT (2004) Calorimeter for adsorption energies of larger molecules on single crystal surfaces. Rev Sci Instrum 75(11):4471-4480
2. Allers KH, Pfnur H, Feulner P, Menzel D (1996) Angle and energy distributions of thermally desorbing oxygen from Pt(111): the influences of a dynamically variable activation barrier. Int J Res Phys Chem Chem Phys 197(Part 1-2):253-268
3. 2 - a TPD, LEED, HREELS, XPS and NRA study. Surf Sci 342(1-3):185-198
4. Barteau M (1991) Linear free-energy relationships for C1-oxygenate decomposition on transition-metal surfaces. Catal Lett 8(2-4):175-184
5. Bligaard T, Nørskov J, Dahl S, Matthiesen J, Christensen C, Sehested J (2004) The Brønsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis. J Catal 224(1):206-217
6. Campbell CT (1985) Atomic and molecular-oxygen adsorption on Ag(111). Surf Sci 157(1):43-60
7. Canning NDS, Outka D, Madix RJ (1984) The adsorption of oxygen on gold. Surf Sci 141(1):240-254
8. Conrad H, Ertl G, Koch J, Latta EE (1974) Adsorption of CO on Pd single-crystal surfaces. Surf Sci 43(2):462-480
9. 2 with Pd(111) surfaces part one. Surf Sci 65(1):235-244
10. Conrad H, Ertl G, Latta EE (1974) Adsorption of hydrogen on palladium single-crystal surfaces. Surf Sci 41(2):435-446
11. 2O and NO on Ir(111) by EELS and TPD. Surf Sci 235(2-3):209-216
12. Dejong AM, Niemantsverdriet JW (1990) Thermal-desorption analysis - comparative test of 10 commonly applied procedures. Surf Sci 233(3):355-365
13. Devarajan SP, Hinojosa JA, Weaver JF (2008) STM study of high-coverage structures of atomic oxygen on Pt(111): p(2 × 1) and Pt oxide chain structures. Surf Sci 602(19):3116-3124
14. Dominik C (2010) The Org Mode 7 Reference Manual: Organize your life with GNU Emacs. Network Theory, UK
15. Dumesic JA, Rudd DF, Aparicio LM, Rekoske (1993) The microkinetics of heterogeneous catalysis. American Chemical Society, Washington, DC
16. Fischer-Wolfarth JH, Hartmann J, Farmer JA, Flores-Camacho JM, Campbell CT, Schauermann S, Freund HJ (2011) An improved single crystal adsorption calorimeter for determining gas adsorption and reaction energies on complex model catalysts. Rev Sci Instrum 82:024102
17. Getman RB, Schneider WF (2010) DFT-based coverage-dependent model of Pt-catalyzed NO oxidation. ChemCatChem 2(11):1450-1460
18. Getman RB, Xu Y, Schneider WF (2008) Thermodynamics of environment-dependent oxygen chemisorption on Pt(111). J Phys Chem C 112(26):9559-9572
19. Grabow LC, Hvolbæk B, Nørskov JK (2010) Understanding trends in catalytic activity: the effect of adsorbate-adsorbate interactions for co oxidation over transition metals. Top Catal 53(5-6):298-310
20. 2/Pt(111). Surf Sci 539(1-3):L542-L548
21. Habenschaden E, Küppers J (1984) Evaluation of flash desorption spectra. Surf Sci 138(1):L147-L150
22. Hammer B, Hansen LB, Nørskov JK (1999) Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B 59(11):7413-7421
23. Horvath JD, Gellman AJ (2002) Enantiospecific desorption of chiral compounds from chiral Cu(643) and achiral Cu(111) surfaces. J Am Chem Soc 124(10):2384-92
24. Hunter JD (2007) Matplotlib: a 2d graphics environment. Comput Sci Eng 9(3):90-95
25. Ihm H, Ajo HM, Gottfried JM, Bera P, Campbell CT (2004) Calorimetric measurement of the heat of adsorption of benzene on Pt(111). J Phys Chem B 108(38):14627-14633
26. Ivanov VP, Boreskov GK, Savchenko VI (1976) Chemisorption of oxygen on iridium(111) surface. Surf Sci 61(1):207-220
27. Jerdev DI, Kim J, Batzill M, Koel BE (2002) Evidence for slow oxygen exchange between multiple adsorption sites at high oxygen coverages on Pt(111). Surf Sci 498(1-2):L91-L96
28. Miller SD, Inoglu N, Kitchin JR (2011) Configurational correlations in the coverage dependent adsorption energies of oxygen atoms on late transition metal fcc(111) surfaces. J Chem Phys 134(10):104709
29. Miller SD, Kitchin JR (2009) Relating the coverage dependence of oxygen adsorption on Au and Pt fcc(111) surfaces through adsorbate-induced surface electronic structure effects. Surf Sci 603(5):794-801
30. Miller SD, Kitchin JR (2009) Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt(111) surfaces. Mol Simul 35(10-11):920-927
31. Mudiyanselage K, Yi CW, Szanyi J (2009) Oxygen coverage dependence of NO oxidation on Pt(111). J Phys Chem C 113(14):5766-5776
32. Murnaghan FD (1944) The compressibility of media under extreme pressures. Proc Natl Acad Sci USA 30:244-247
33. Parker DH, Bartram ME, Koel BE (1989) Study of high coverages of atomic oxygen on the Pt(111) surface. Surf Sci 217(3):489-510
34. Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas correlation-energy. Phys Rev B 45(23):13244-13249
35. 2. J Phys Chem A 99(9):2817-2825
36. Redhead PA, Hobson JP, Kornelsen EV (1962) Ultrahigh vacuum in small glass systems. Can J Phys 40(12):1814
37. Root TW, Schmidt LD, Fisher GB (1983) Adsorption and reaction of nitric-oxide and oxygen on Rh(111). Surf Sci 134(1):30-45
38. Saliba N, Parker DH, Koel BE (1998) Adsorption of oxygen on Au(111) by exposure to ozone. Surf Sci 410(2-3):270-282
39. Schulte E, Davison D (2011) Active documents with org-mode. Comput Sci Eng 13(3):66-73
40. Schulte E, Davison D, Dye T, Dominik C (2012) A multi-language computing environment for literate programming and reproducible research. J Stat Softw 46(3):1-24
41. Steininger H, Lehwald S, Ibach H (1982) Adsorption of oxygen on Pt(111). Surf Sci 123(1):1-17
42. Stuckless JT, Frei NA, Campbell CT (1998) A novel single-crystal adsorption calorimeter and additions for determining metal adsorption and adhesion energies. Rev Sci Instrum 69(6):2427-2438
43. Tang HR, Van der Ven A, Trout BL (2004) Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation. Phys Rev B 70(4):045,420
44. Thiel PA, Yates JT, Weinberg WH (1979) Interaction of oxygen with the Rh(111) surface. Surf Sci 82(1):22-44
45. Vanderbilt D (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 41(11):7892-7895
46. Wartnaby CE, Stuck A, Yee YY, King DA (1996) Microcalorimetric heats of adsorption for CO, NO, and oxygen on Pt(110). J Phys Chem A 100(30):12483-12488
47. Weaver JF, Chen JJ, Gerrard AL (2005) Oxidation of Pt(111) by gas-phase oxygen atoms. Surf Sci 592(1-3):83-103
48. 2 on Pt-Co and Pt-Fe alloys. J Am Chem Soc 126(14):4717-4725
49. Zhdanov VP, Kasemo B (1998) Simulation of oxygen desorption from Pt(111). Surf Sci 415(3):403-410
50. Zheng G, Altman EI (2000) The oxidation of Pd(111). Surf Sci 462(1-3):151-168