Atomistic simulation of surface selectivity on carbonate formation at calcium and magnesium oxide surfaces

Journal of Physical Chemistry C

Volumn 116, Issue 24, 2012, Pages 13240-13251

  Allen, Jeremy P ^a,c   Marmier, Arnaud ^b   Parker, Stephen C ^a  

^a University of Bath   (United Kingdom)

^b UNIVERSITY OF EXETER   (United Kingdom)

^c TRINITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ADSORBED WATER; ATMOSPHERIC CONCENTRATION; ATOMISTIC SIMULATIONS; CARBON DIOXIDE CONCENTRATIONS; CARBONATE FORMATIONS; CONFIGURATIONAL SPACES; DOMINANT PHASIS; EFFECT OF TEMPERATURE; ENHANCED REACTIVITY; LARGE SYSTEM; MGO; MGO SURFACES; SEMI-EMPIRICAL; SURFACE ADSORBATES; SURFACE SELECTIVITY; TEMPERATURE INCREASE; WATER PARTIAL PRESSURE;

CARBONATION; MAGNESIUM; PARTIAL PRESSURE; PHASE DIAGRAMS;

CARBON DIOXIDE;

EID: 84863320584     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp303301q     Document Type: Article

References (68)

1. Seifritz, W. Nature 1990, 35, 486-486.
2. Huijgen, W. J. J.; Comans, R. N. J.; Witkamp, G. J. Energy Convers. Manage. 2007, 48, 1923-1935.
3. Maroto-Valer, M. M.; Fauth, D. J.; Kuchta, M. E.; Zhang, Y.; Andresen, J. M. Fuel Process. Technol. 2005, 86, 1627-1645.
4. Lisbona, P.; Martínez, A.; Lara, Y.; Romeo, L. M. Energy Fuels 2010, 24, 728-736.
5. Dou, B.; Song, Y.; Liu, Y.; Feng, C. J. Hazard. Mater. 2010, 183, 759-765.
6. Wang, Y.; Lin, S.; Suzuki, Y. Fuel Process. Technol. 2010, 91, 958- 963.
7. Nor, N. H. B. M.; Yokoyama, S.; Kawakami, M.; Umemoto, M. Powder Technol. 2009, 196, 156-162.
8. MacDowell, N.; Florin, N.; Buchard, A.; Hallett, J.; Galindo, A.; Jackson, G.; Adjiman, C. S.; Williams, C. K.; Shah, N.; Fennell, P. Energy Environ. Sci. 2010, 3, 1645-1669.
9. Duan, Y.; Sorescu, D. C. J. Chem. Phys. 2010, 113, No. 074508.
10. Haywood, H. M.; Eyre, J. M.; Scholes, H. Environ. Geol. 2001, 41, 11-16.
11. Teir, S.; Kuusik, R.; Fogelhohn, C. J.; Zevenhoven, R. Int. J. Miner. Process. 2007, 85, 1-15.
12. Alexander, G.; Maroto-Valer, M. M.; Gafarova-Aksoy, P. Fuel 2007, 86, 273-281.
13. Jensen, M. B.; Pettersson, L. G. M.; Swang, O.; Olsbye, U. J. Phys. Chem. B 2005, 109, 16774-16781.
14. Bhagiyalakshmi, M.; Lee, J. Y.; Jang, H. T. Int. J. Greenhouse Gas Control 2010, 4, 51-56.
15. Bian, S.-W.; Baltrusaitis, J.; Galhotra, P.; Grassian, V. H. J. Mater. Chem. 2010, 20, 8705-8710.
16. Li, L.; Wen, X.; Wang, F.; Zhao, N.; Xiao, F.; Wei, W.; Sun, Y. Energy Fuels 2010, 24, 5773-5780.
17. Pacchioni, G.; Ricart, J. M.; Illas, F. J. Am. Chem. Soc. 1994, 116, 10152-10158.
18. Kwon, H.; Park, D. G. Bull. Korean Chem. Soc. 2009, 30, 2567- 2573.
19. Béarat, H.; McKelvy, M. J.; Chizmeshya, A. V. G.; Sharma, R.; Carpenter, R. W. J. Am. Ceram. Soc. 2002, 85, 742-748.
20. Churakov, S. V.; Iannuzzi, M.; Parrinello, M. J. Phys. Chem. B 2004, 108, 11567-11574.
21. de Leeuw, N. H.; Parker, S. C. Phys. Rev. B 1998, 58, 13901- 13908.
22. Watson, G. W.; Kelsey, E. T.; de Leeuw, N. H.; Harris, D. J.; Parker, S. C. J. Chem. Soc. Faraday Trans. 1996, 92, 433-438.
23. Matsui, M. J. Chem. Phys. 1998, 108, 3304-3309.
24. de Leeuw, N. H.; Purton, J. A.; Parker, S. C.; Watson, G. W.; Kresse, G. Surf. Sci. 2000, 452, 9-19.
25. Goniakowski, J.; Noguera, C. Surf. Sci. 1995, 340, 191-204.
26. Scanlon, D. O.; Walsh, A.; Morgan, B. J.; Nolan, M.; Fearon, J.; Watson, G. W. J. Phys. Chem. C 2007, 111, 7971-7979.
27. Kantorovich, L. N.; Holender, J. M.; Gillan, M. J. Surf. Sci. 1995, 343, 221-239.
28. Halim, W. S. A.; Shalabi, A. S. Appl. Surf. Sci. 2004, 221, 53-61.
29. Poon, H. C.; Hu, X. F.; Chamberlin, S. E.; Saldin, D. K.; Hirschmugl, C. J. Surf. Sci. 2006, 600, 2505-2509.
30. Hacquart, R.; Jupille, J. Chem. Phys. Lett. 2007, 439, 91-94.
31. Xu, C.; Goodman, D. W. Chem. Phys. Lett. 1997, 265, 341-346.
32. Krischok, S.; Höfft, O.; Kempter, V. Nucl. Instrum. Methods Phys. Res. Sect. B 2002, 193, 466-473.
33. Kadossov, E.; Burghaus, U. J. Phys. Chem. C 2008, 112, 7390- 7400.
34. Voights, F.; Bebensee, F.; Dahle, S.; Volgmann, K.; Maus- Friedrichs, W. Surf. Sci. 2009, 603, 40-49.
35. Yanagisawa, Y.; Takaoka, K.; Yamabe, S.; Ito, T. J. Phys. Chem. 1995, 99, 3704-3710.
36. Allen, J. P.; Parker, S. C.; Price, D. W. J. Phys. Chem. C 2009, 113, 8320-8328.
37. Giordano, L.; Goniakowski, J.; Suzanne, J. Phys. Rev. Lett. 1998, 81, 1271-1273.
38. Wlodarczyk, R.; Sierka, M.; Kwapień, K.; Sauer, J.; Carrasco, E.; Aumer, A.; Gomes, J. F.; Sterrer, M.; Freund, H.-J. J. Phys. Chem. C 2011, 115, 6764-6774.
39. Foster, M.; Furse, M.; Passno, D. Surf. Sci. 2002, 502-503, 102- 108.
40. de Leeuw, N. H.; Watson, G. W.; Parker, S. C. J. Phys. Chem. 1995, 99, 17219-17225.
41. de Leeuw, N. H.; Watson, G. W.; Parker, S. C. J. Chem. Soc. Faraday Trans. 1996, 92, 2081-2091.
42. de Leeuw, N. H.; Parker, S. C. Res. Chem. Intermed. 1999, 25, 195-211.
43. Costa, D.; Chizallet, C.; Ealet, B.; Goniakowski, J.; Finocchi, F. J. Chem. Phys. 2006, 125, No. 054702.
44. Marmier, A.; Parker, S. C. Phys. Rev. B 2004, 69, No. 115409.
45. Choi, J. H.; Kim, D. Y.; Hockey, B. J.; Wiederhorn, S. M.; Handwerker, C. A.; Blendell, J. E.; Carter, W. C.; Roosen, A. R. J. Am. Ceram. Soc. 1997, 80, 62-68.
46. Trainor, T. P.; Eng, P. J.; Brown, G. E.; Robinson, I. K.; De Santis, M. Surf. Sci. 2002, 496, 238-250.
47. Kerisit, S.; Marmier, A.; Parker, S. C. J. Phys. Chem. B 2005, 109, 18211-18213.
48. Stampfl, C. Phase Transitions 2007, 80, 311-332.
49. Gale, J. D.; Raiteri, P.; van Duin, A. C. T. Phys. Chem. Chem. Phys. 2011, 13, 16666-16679.
50. Dick, B. G., Jr.; Overhauser, A. W. Phys. Rev. 1958, 112, 90-103.
51. Allen, J. P.; Greń, W.; Molinari, M.; Arrouvel, C.; Maglia, F.; Parker, S. C. Mol. Simul. 2009, 35, 584-608.
52. Spagnoli, D.; Cooke, D. J.; Kerisit, S.; Parker, S. C. J. Mater. Chem. 2006, 16, 1997-2006.
53. Spagnoli, D.; Allen, J. P.; Parker, S. C. Langmuir 2011, 27, 1821-1829.
54. Martin, P.; Spagnoli, D.; Marmier, A.; Parker, S. C.; Sayle, D. C.; Watson, G. W. Mol. Simul. 2006, 32, 1079-1093.
55. Kerisit, S.; Parker, S. C. J. Am. Chem. Soc. 2004, 126, 10152-10161.
56. Kerisit, S.; Parker, S. C.; Harding, J. H. J. Phys. Chem. B 2003, 107, 7676-7682.
57. Lewis, G. V.; Catlow, C. R. A. J. Phys. C: Solid State Phys. 1985, 18, 1149-1161.
58. Pavese, A.; Catti, M.; Parker, S. C.; Wall, A. Phys. Chem. Miner. 1996, 23, 89-93.
59. Johnson, D. A. Some Thermodynamic Aspects of Inorganic Chemistry. 2nd ed.; Cambridge University Press: Cambridge, U.K. 1982.
60. CRC Handbook of Chemistry and Physics, 61st ed.; CRC Press: Boca Raton, FL, USA, 1981.
61. Tikhomirov, V. A.; Jug, K. J. Phys. Chem. B 2000, 104, 7619-7622.
62. Torres-Rodríguez, D. A.; Pfeiffer, H. Thermochim. Acta 2011, 516, 74-78.
63. de Leeuw, N. H.; Watson, G. W.; Parker, S. C. J. Phys. Chem. 1995, 99, 17219-17225.
64. Refson, K.; Wogelius, R. A.; Eraser, D. G.; Payne, M. C.; Lee, M. H.; Milman, V. Phys. Rev. B 1995, 52, 10823-10826.
65. Lindén, I.; Backman, P.; Brink, A.; Hupa, M. Ind. Eng. Chem. Res. 2011, 50, 14115-14120.
66. Duński, H.; Jozwiak, W. K.; Sugier, H. J. Catal. 1994, 146, 166-172.
67. Besson, R.; Rocha Vargas, M.; Favergeon. Surf. Sci. 2012, 606, 490-495.
68. Manovic, V.; Anthony, E. J. Energy Fuels 2010, 24, 5790-5796.