Periodic DFT study of acidic trace atmospheric gas molecule adsorption on Ca- and Fe-doped MgO(001) surface basic sites

Journal of Physical Chemistry A

Volumn 116, Issue 30, 2012, Pages 7950-7958

  Baltrusaitis, Jonas ^a   Hatch, Courtney ^b   Orlando, Roberto ^c  

^a UNIVERSITY OF IOWA   (United States)

^b HENDRIX COLLEGE   (United States)

^c UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATE MOLECULES; ADSORPTION ENERGIES; ADSORPTION PHENOMENA; BASIC SITES; BINDING CONFIGURATION; BINDING INTERACTION; CA-DOPED; FE-DOPED; GAS MOLECULE ADSORPTION; IRON ATOMS; MGO; MGO (001) SURFACE; MINERAL AEROSOLS; OXYGEN ATOM; OXYGEN SURFACE; PERIODIC DENSITY FUNCTIONAL THEORY; PERIODIC DFT;

ATMOSPHERIC CHEMISTRY; BINDING ENERGY; CALCIUM; CARBON DIOXIDE; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; GAS ADSORPTION; MAGNESIUM; MOLECULES; NITROGEN OXIDES; OXYGEN; SULFUR DIOXIDE;

ADSORBATES;

CALCIUM; CARBON DIOXIDE; IRON; MAGNESIUM OXIDE; NITROGEN DIOXIDE; SULFUR DIOXIDE;

ADSORPTION; AIR POLLUTANT; ARTICLE; ATMOSPHERE; CHEMISTRY; ELECTRON; QUANTUM THEORY; SURFACE PROPERTY;

ADSORPTION; AIR POLLUTANTS; ATMOSPHERE; CALCIUM; CARBON DIOXIDE; ELECTRONS; IRON; MAGNESIUM OXIDE; NITROGEN DIOXIDE; QUANTUM THEORY; SULFUR DIOXIDE; SURFACE PROPERTIES;

EID: 84864746491     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3041988     Document Type: Article

References (64)

1. Wedepohl, K. H. Geochim. Cosmochim. Acta 1995, 59, 1217
2. Kondratyev, K. Y.; Ivlev, L. S.; Krapivin, V. F.; Varostos, C. A. Atmospheric Aerosol Properties: Formation, Processes and Impacts; Praxis Publishing Ltd: Chichester, UK, 2005.
3. Kandler, K.; Benker, N.; Bundke, U.; Cuevas, E.; Ebert, M.; Knippertz, P.; Rodríguez, S.; Schütz, L.; Weinbruch, S. Atmos. Environ. 2007, 41, 8058
4. Prospero, J. M. Proc. Natl. Acad. Sci. U.S.A. 1999, 96, 3396
5. Coz, E.; Gómez-Moreno, F. J.; Casuccio, G. S.; Artíñano, B. J. Geophys. Res. 2010, 115, D12204
6. Raschman, P.; Fedoročková, A. Chem. Eng. Sci. 2008, 63, 576
7. Deer, W. A.; Howie, R. A.; Zussman, J. An Introduction to the Rock-Forming Minerals, 2 ed.; Prentice Hall: New York, 1996.
8. Pöschl, U. Angew. Chem., Int. Ed. 2005, 44, 7520
9. Bauer, S. E.; Balkanski, Y.; Schulz, M.; Hauglustaine, D. A.; Dentener, F. J. Geophys. Res., [Atmos.] 2004, 109, D02304/1
10. Hansen, J.; Sato, M.; Kharecha, P.; Russell, G.; Lea, D. W.; Siddall, M. Philos. Trans. R. Soc., A 2007, 365, 1925
11. Cwiertny, D. M.; Young, M. A.; Grassian, V. H. Chemistry and Photochemistry of Mineral Dust Aerosol Annu. Rev. Phys. Chem. 2008, 59, 27
12. Usher, C. R.; Michel, A. E.; Grassian, V. H. Chem. Rev. 2003, 103, 4883
13. Baltrusaitis, J.; Jensen, J. H.; Grassian, V. H. J. Phys. Chem. B 2006, 110, 12005
14. Baltrusaitis, J.; Schuttlefield, J. D.; Zeitler, E.; Jensen, J. H.; Grassian, V. H. J. Phys. Chem. C 2007, 111, 14870
15. Stark, J. V.; Park, D. G.; Lagadic, I.; Klabunde, K. J. Chem. Mater. 1996, 8, 1904
16. 2 Adsorbed on MgO Surface at Low Temperatures Stud. Surf. Sci. Catal. 1998, 114, 391
17. Jensen, M. B.; Pettersson, L. G. M.; Swang, O.; Olsbye, U. J. Phys. Chem. B 2005, 109, 16774
18. Pacchioni, G.; Ricart, J. M.; Illas, F. J. Am. Chem. Soc. 1994, 116, 10152
19. Karlsen, E. J.; Nygren, M. A.; Pettersson, L. G. M. J. Phys. Chem. B 2003, 107, 7795
20. Allen, J. P.; Parker, S. C.; Price, D. W. J. Phys. Chem. C 2009, 113, 8320
21. Schneider, W. F.; Li, J.; Hass, K. C. J. Phys. Chem. B 2001, 105, 6972
22. Zhang, X.; Zhuang, G.; Chen, J.; Wang, Y.; Wang, X.; An, Z.; Zhang, P. J. Phys. Chem. B 2006, 110, 12588
23. Schoonheydt, R. A.; Lunsford, J. H. J. Catal. 1972, 26, 261
24. Miletic, M.; Gland, J. L.; Hass, K. C.; Schneider, W. F. J. Phys. Chem. B 2002, 107, 157
25. Schneider, W. F.; Hass, K. C.; Miletic, M.; Gland, J. L. J. Phys. Chem. B 2002, 106, 7405
26. Henrich, V. E.; Cox, P. A. The Surface Science of Metal Oxides; Cambridge University Press: Cambridge, U.K., 1996.
27. Peng, X. D.; Barteau, M. A. Langmuir 1991, 7, 1426
28. Lucas, E.; Decker, S.; Khaleel, A.; Seitz, A.; Fultz, S.; Ponce, A.; Li, W.; Carnes, C.; Klabunde, K. J. Chem.-Eur. J. 2001, 7, 2505
29. Knözinger, E.; Jacob, K.-H.; Singh, S.; Hofmann, P. Surf. Sci. 1993, 290, 388
30. Chizallet, C.; Petitjean, H.; Costentin, G.; Lauron-Pernot, H.; Maquet, J.; Bonhomme, C.; Che, M. J. Catal. 2009, 268, 175
31. Scanlon, D. O.; Walsh, A.; Morgan, B. J.; Nolan, M.; Fearon, J.; Watson, G. W. J. Phys. Chem. C 2007, 111, 7971
32. Orlando, R.; Cora, F.; Millini, R.; Perego, G.; Dovesi, R. J. Chem. Phys. 1996, 105, 8937
33. Dovesi, R.; Saunders, V. R.; Roetti, R.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, P.; Llunell, M. CRYSTAL09 User's Manual; University of Torino: Torino, Italy, 2009.
34. Dovesi, R.; Orlando, R.; Civalleri, B.; Roetti, C.; Saunders, V. R.; Zicovich-Wilson, C. M. Z. Kristallogr. 2005, 220, 571
35. Causà, M.; Dovesi, R.; Pisani, C.; Roetti, C. Phys. Rev. B 1986, 33, 1308
36. Crystal Basis Sets Library. http://www.crystal.unito.it/Basis-Sets/ Ptable.html.
37. Valenzano, L.; Torres, F. J.; Doll, K.; Pascale, F.; Zicovich-Wilson, C. M.; Dovesi, R. Z. Phys. Chem. 2006, 220, 893
38. Catti, M.; Valerio, G.; Dovesi, R. Phys. Rev. B: Condens. Matter 1995, 51, 7441
39. Gatti, C.; Saunders, V. R.; Roetti, C. J. Chem. Phys. 1994, 101, 10686
40. Lichanot, A.; Apra, E.; Dovesi, R. Phys. Status Solidi B 1993, 177, 157
41. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Matter 1988, 37, 785
42. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
43. Ferrero, M.; Rérat, M.; Orlando, R.; Dovesi, R.; Bush, I. J. J. Phys.: Conf. Ser. 2008, 117, 012016
44. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188
45. Tasker, P. W.; Duffy, D. M. Surf. Sci. 1984, 137, 91
46. Hazen, R. M. Am. Mineral. 1976, 61, 266
47. Wuensch, B. J.; Vasilos, T. J. Chem. Phys. 1962, 36, 2917
48. Rigby, E. B.; Cutler, I. B. J. Am. Ceram. Soc. 1965, 48, 95
49. Shanno, D. F. Math. Comput. 1970, 24, 647
50. Goldfarb, D. Math. Comput. 1970, 24, 23
51. Fletcher, R. Comput. J. 1970, 13, 317
52. Broyden, C. G. IMA J. Appl. Math. 1970, 6, 76
53. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
54. Fiquet, G.; Richet, P.; Montagnac, G. Phys. Chem. Miner. 1999, 27, 103
55. Shannon, R. Acta Crystallogr., Sect. A: Found. Crystallogr. 1976, 32, 751
56. Whited, R. C.; Flaten, C. J.; Walker, W. C. Solid State Commun. 1973, 13, 1903
57. Xiao, H.; Tahir-Kheli, J.; Goddard, W. A. J. Phys. Chem. Lett. 2011, 2, 212
58. Freund, H. J.; Roberts, M. W. Surf. Sci. Rep. 1996, 25, 225
59. Schneider, W. F. J. Phys. Chem. B 2003, 108, 273
60. Preda, G.; Pacchioni, G.; Chiesa, M.; Giamello, E. J. Phys. Chem. C 2008, 112, 19568
61. Busca, G.; Lorenzelli, V. Mater. Chem. 1982, 7, 89
62. Waqif, M.; Saad, A. M.; Bensitel, M.; Bachelier, J.; Saur, O.; Lavalley, J.-C. J. Chem. Soc., Faraday Trans. 1992, 88, 2931
63. Rodriguez, J. A.; Jirsak, T.; Sambasivan, S.; Fischer, D.; Maiti, A. J. Chem. Phys. 2000, 112, 9929
64. Moscovici, J.; Benzakour, M.; Decker, S.; Carnes, C.; Klabunde, K.; Michalowicz, A. J. Synchrotron Radiat. 2001, 8, 925