Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O<sub>2</sub> Bond: A Key Step in Water Splitting Reactions
Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Shabbir Muhammad, Tariq Mahmood
Abstract
bond, which may be useful for chemists working in the field of energy generation and utilization.
Topics & Concepts
Bond-dissociation energyDissociation (chemistry)Density functional theoryBondBenchmark (surveying)Computational chemistryChemistryBond energyKey (lock)Physical chemistryMoleculeComputer scienceEconomicsOrganic chemistryGeologyComputer securityGeodesyFinanceElectrocatalysts for Energy ConversionElectrochemical Analysis and ApplicationsAdvanced oxidation water treatment