Molecular dynamics simulation of the first electron transfer step in the oxygen reduction reaction

Journal of Electroanalytical Chemistry

Volumn 532, Issue 1-2, 2002, Pages 165-170

  Hartnig, Christoph ^a   Koper, Marc T M ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Electron transfer theory; Molecular dynamics simulation; Oxygen reduction; Solvent reorganisation

Indexed keywords

COMPUTER SIMULATION; ELECTRON TRANSPORT PROPERTIES; ELECTROSTRICTION; FREE ENERGY; HARMONIC ANALYSIS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; OXYGEN; REDUCTION; SOLVENTS; SURFACES;

ELECTRON TRANSFER;

ELECTROCHEMISTRY;

EID: 0037031509     PISSN: 00220728     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-0728(02)00970-1     Document Type: Article

References (23)

1. Appleby A.J. J. Electroanal. Chem. 357:1993;117.
2. Tarasevich M.R., Sakowski A., Yeager E.B. Conway B.E., Bockris J.O., Yeager E.B., Khan S.U., White R.E., Comprehensive Treatise on Electrochemistry. 7:1983;301 Plenum Press, New York.
3. Adzic R.R. Lipkowski J., Ross P.N., Electrocatalysis. 1998;197 Wiley, New York.
4. Markovic N.M., Ross P.N. Wieckowski A., Interfacial Electrochemistry, Theory, Experiments and Applications. 1999;821 Marcel Dekker, New York.
5. Bockris J.O., Abdu R. J. Electroanal. Chem. 448:1998;189.
6. Anderson A.B., Albu T.V. J. Am. Chem. Soc. 121:1999;11855.
7. Anderson A.B., Albu T.V. J. Electrochem. Soc. 147:2000;4229.
8. Albu T.V., Anderson A.B. Electrochim. Acta. 46:2001;3001.
9. Marcus R.A. J. Chem. Phys. 43:1965;679.
10. Levich V.G. Adv. Electrochem. Eng. 4:1966;249.
11. Schmickler W. Interfacial Electrochemistry. 1996;Oxford University Press, New York.
12. Hartnig C., Koper M.T.M. J. Chem. Phys. 115:2001;8540.
13. Berendsen H.J.C., Grigera J.R., Straatsma T. J. Phys. Chem. 91:1987;6269.
14. Holleman A.F., Wiberg E. Lehrbuch der Anorganischen Chemie. 1985;De Gruyter, Berlin, New York.
15. Ryckaert J., Ciccotti G., Berendsen H. J. Comput. Phys. 23:1977;327.
16. Straus J.B., Calhoun A., Voth G.A. J. Chem. Phys. 102:1995;529.
17. Straus J.B., Voth G.A. J. Phys. Chem. 97:1993;7388.
18. Weast C.R., Handbook of Chemistry and Physics. 1976;CRC Press, Boca Raton.
19. Huber K.P., Herzberg G. Molecular Spectra and Molecular Structure. 4:1979;Van Nostrand Publishing Company, New York.
20. Tachiya M. J. Phys. Chem. 93:1989;7050.
21. Eichler A., Hafner J. Phys. Rev. Lett. 79:1997;4481.
22. Gambardella P., Sljivancanin Z., Hammer B., Blanc M., Kuhnke K., Kern K. Phys. Rev. Lett. 87:2001;56103.
23. C. Hartnig, M.T.M. Koper, in preparation, 2002.