Department of Physics, Center for Atomic-scale Materials Design, Technical University of Denmark, DK-2800 Lyngby, Denmark.
J Chem Phys. 2010 Feb 21;132(7):071101. doi: 10.1063/1.3298994.
We discuss the electrochemical reactions at the oxygen electrode of an aprotic Li-air battery. Using density functional theory to estimate the free energy of intermediates during the discharge and charge of the battery, we introduce a reaction free energy diagram and identify possible origins of the overpotential for both processes. We also address the question of electron conductivity through the Li(2)O(2) electrode and show that in the presence of Li vacancies Li(2)O(2) becomes a conductor.
我们讨论了非质子 Li-空气电池中氧气电极的电化学反应。使用密度泛函理论来估算电池放电和充电过程中中间产物的自由能，我们引入了一个反应自由能图，并确定了这两个过程中过电势的可能来源。我们还探讨了电子通过 Li(2)O(2)电极的传导问题，并表明在存在 Li 空位的情况下，Li(2)O(2)变成了导体。
