کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
221517 463403 2006 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electrochemical reduction of the O2 molecule to the O2- radical ion – A theoretical approach
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Electrochemical reduction of the O2 molecule to the O2- radical ion – A theoretical approach
چکیده انگلیسی

Quantum effects in the kinetics of the reaction O2+e→O2- have been evaluated theoretically. The spectral properties and the potential energy curves of the oxygen molecule and the superoxide ion were obtained from quantum DFT calculations at the G96PW91/6-311+G* level. From these curves, the vibrational eigenfunctions and eigenvalues of the reactant and the product were calculated. The corresponding non-adiabatic reduction rate was obtained from first-order perturbation theory. The partial contributions coming from the ground and excited states of both species are analyzed in detail. It is shown that the contribution of the O2- excited states to the rate is negligibly small for low overpotentials. Their participation rises when higher overpotentials are applied.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electroanalytical Chemistry - Volume 586, Issue 2, 15 January 2006, Pages 297–307
نویسندگان
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