Kinetics of hydrogen uptake by scavenger molecules - Insights from molecular modeling

Chemical Physics Letters

Volumn 475, Issue 4-6, 2009, Pages 223-226

  Maiti, A ^a   Dinh, L N ^a   Baumann, T F ^a   Maxwell, R S ^a   Saab, A P ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR MODELING; MOLECULES; SCAVENGING;

AROMATIC ALKYNES; CATALYTIC METAL PARTICLES; CLASSICAL FORCE FIELDS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; MOLECULAR MODELING STUDIES; SCAVENGING EFFICIENCY; UPTAKE KINETICS; UPTAKE MECHANISM;

DENSITY FUNCTIONAL THEORY;

EID: 67649249536     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.05.047     Document Type: Article

References (24)

1. Cadenhead D.A., and Wagner N.J. J. Catal. 21 (1971) 312 and references therein
2. Yamanaka S., Sato Y., Ogawa A., Shirasu Y., and Miyake M. J. Nucl. Mater. 179 (1991) 303
3. Bredendiekamper S., Kleweneherius H., Pfennig G., Bruns M., Deviller M., Ache H.J., and Prenius Z. Anal. Chem. 335 (1989) 669
4. Balooch M., Wang W.-E., and Kirkpatrick J.R. J. Polym. Sci. B 39 (2001) 425
5. B. Balazs, A. Toupadakis, T. Beat, D. Chambers, J. LeMay, LLNL Internal Report UCRL-UR-138400, Lawrence Livermore National Laboratory, Livermore, CA, 2000.
6. M. Stone, C. Orme, E. Peterson, J. Kaszuba, E. Mroz, M. Haga, LANL Report LA-UR-04-0026, Los Alamos National Laboratory, Los Alamos, NM, 2004.
7. Powell G.L. J. Alloys Compd. 446-447 (2007) 402
8. Dinh L.N., et al. J. Nucl. Mater. 382 (2008) 51
9. A.P. Saab, L.N. Dinh, LLNL Internal Report UCRL-TR-229374, Lawrence Livermore National Laboratory, Livermore, CA, 2007.
10. Sun H. J. Phys. Chem. B 102 (1998) 7338
11. Durig J.R., and Sheehan T.G. Raman Spectrosc. 21 (1990) 635
12. Maiti A., Zepeda-Ruiz L., Burnham A., and Gee R. J. Phys. Chem. B 111 (2007) 14290
13. Lueking A.D., and Yang R.T. Appl. Catal. A 265 (2004) 259
14. Delley B. J. Chem. Phys. 92 (1990) 508
15. Delley B. J. Chem. Phys. 113 (2000) 7756
16. Delley B. Phys. Rev. B 66 (2002) 155125
17. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
18. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
19. Maiti A., Gee R., Maxwell R., and Saab A. J. Phys. Chem. B 110 (2006) 3499
20. Harris P.J.F., Liu Z., and Suenaga K. J. Phys. Condens. Matter 20 (2008) 362201
21. Li Y., and Yang R.T. J. Am. Chem. Soc. 128 (2006) 8136
22. Lin Y., Ding F., and Yakobson B.I. Phys. Rev. B 78 (2008) 041402R
23. Horneker L., et al. Phys. Rev. Lett. 96 (2006) 156104
24. Delley B. Mol. Sim. 32 (2006) 117