The computer simulation of correlated electron transfer across the electrode/electrolyte interface involving multiple redox species

被引:7
作者
Calhoun, A [1 ]
Voth, GA
机构
[1] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA
[2] Univ Utah, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA
关键词
D O I
10.1063/1.477061
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The basis for molecular dynamics simulations of the electron transfer between multiple redox species and a metal electrode is developed using the Anderson-Newns approach to model the effect of the electronic degrees of freedom. As an example, the free energy surface for 2 redox species coupled to the metal surface and with each other is computed via two dimensional umbrella sampling. The resulting free energy surface is found to be qualitatively in agreement with an analytic model for such a process [Y. Boroda, A. Calhoun, and G. A. Voth, J. Chem. Phys. 107, 8940 (1997)], with relatively minor quantitative disagreement. (C) 1998 American Institute of Physics.
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页码:4569 / 4575
页数:7
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