Skip to main content Accessibility help

Theoretical Studies of Hydrogen and Water Adsorption on Actinide Oxide Surfaces

  • P. Jeffrey Hay (a1)


The adsorption of H2O on UO2 and PuO2 surfaces is studied using density functional theoretical approaches. Periodic slab models are employed to represent the oxide surface in which five layers of the oxide are explicitly treated. For both oxides the dihydroxyl form corresponding to dissociated H2O is more stable than the molecularly adsorbed H2O on the (111) and (110) surfaces. Adsorption of H2 on PuO2 and Pu2O3 is also investigated where stable forms corresponding to dissociated H atoms are found.



Hide All
1. Hedhili, M. N., Yakshinskiy, B. V. and Madey, T. E., Surf. Sci. 445, 512 (2000)10.1016/S0039-6028(99)01117-6
2. Senanayake, S. D. and Idriss, H., Surf. Sci. 563, 135 (2004).10.1016/j.susc.2004.06.169
3. Stultz, J., Paffett, M. T., and Joyce, S. A., J. Phys. Chem. B 108, 2362 (2004)10.1021/jp031066u
4. Haschke, J. M. and Ricketts, T. E., J. Alloys Compd. 252, 148 (1997).
5. Paffett, M. T., Kelly, D., Joyce, S.A., Morris, J. and Veirs, K., J. Nucl. Mat. 322, 45 (2003).10.1016/S0022-3115(03)00315-5
6. Abramowski, M., Redfern, S. E., Grimes, R. W., and Owens, S. Surf. Sci. 490, 415 (2001)10.1016/S0039-6028(01)01368-1
7. Wu, X. and Ray, A. K., Phys Rev. B, 65, 085403 (2002).
8. Kresse, G. and Hafner, J., Phys. Rev. B 47, 558 (1993); ibid, 49, 14251 (1994).10.1103/PhysRevB.47.558
9. Blöchl, P. E., Phys. Rev. B 50, 17953 (1994).10.1103/PhysRevB.50.17953
10. Kudin, K. N., Scuseria, G. E. and Martin, R. L., Phys. Rev. Lett. 89, 266402 (2002)10.1103/PhysRevLett.89.266402
11. Wang, J., Fan, C. Y., Sun, Q., Reuter, K., Jacobi, K., Scheffler, M. and Ertl, G., Angew. Chem. Int. Ed. 42, 2151 (2003)10.1002/anie.200250659
12. Rodriguez, J. A., Hanson, J. C., Frenke, A. I.,. Kim, J. Y. and Perez, M., J. Am. Chem. Soc. 124, 346 (2002)
13. Nakatsuji, H., Hada, M., Ogawa, H., Nagata, K. and Domen, K., J. Phys. Chem. 98, 11840 (1994)
14. Butterfield, M. T., Durakiewicz, T., Guziewicz, E., Joyce, J. J., Arko, A. J., Graham, K. S., Moore, E. P. and Morales, L. A., Surf. Sci. 571, 74 (2004).10.1016/j.susc.2004.07.054


Theoretical Studies of Hydrogen and Water Adsorption on Actinide Oxide Surfaces

  • P. Jeffrey Hay (a1)


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed