Physical Review Letters · 2011 · 126 citations · 26 references
Natural SciencesChemistryPhysicsComputational ChemistryElectrochemistryQuantum ChemistryAb Initio MethodsBattery Cell ChemistryBattery MaterialsBattery TechnologyElectron CorrelationEnergy StorageBattery ChemistryExchange-correlation FunctionalsLead-acid BatteriesLead-acid Battery MaterialsLead-acid Battery SystemsRelativistic EffectsRelativistic Electronic StructureVoltage
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.
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CRC Handbook of Chemistry and Physics
Devendra Leena P · Journal of Molecular Structure · 1992 · 9.4K citations
Natural Sciences, Chemistry, Physics +12