Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden.
Phys Rev Lett. 2011 Jan 7;106(1):018301. doi: 10.1103/PhysRevLett.106.018301. Epub 2011 Jan 5.
The energies of the solid reactants in the lead-acid battery are calculated ab initio using two different basis sets at nonrelativistic, scalar-relativistic, and fully relativistic levels, and using several exchange-correlation potentials. The average calculated standard voltage is 2.13 V, compared with the experimental value of 2.11 V. All calculations agree in that 1.7-1.8 V of this standard voltage arise from relativistic effects, mainly from PbO2 but also from PbSO4.
使用两种不同的基组，在非相对论、标量相对论和完全相对论水平上，以及使用几种交换关联势，对铅酸电池中固体反应物的能量进行从头计算。计算得到的平均标准电压为 2.13 V，而实验值为 2.11 V。所有的计算都表明，标准电压的 1.7-1.8 V 来自相对论效应，主要来自 PbO2，但也来自 PbSO4。
