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      Ultrathin metal–organic framework nanosheets for electrocatalytic oxygen evolution

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          Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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            Generalized Gradient Approximation Made Simple.

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              A perovskite oxide optimized for oxygen evolution catalysis from molecular orbital principles.

              The efficiency of many energy storage technologies, such as rechargeable metal-air batteries and hydrogen production from water splitting, is limited by the slow kinetics of the oxygen evolution reaction (OER). We found that Ba(0.5)Sr(0.5)Co(0.8)Fe(0.2)O(3-δ) (BSCF) catalyzes the OER with intrinsic activity that is at least an order of magnitude higher than that of the state-of-the-art iridium oxide catalyst in alkaline media. The high activity of BSCF was predicted from a design principle established by systematic examination of more than 10 transition metal oxides, which showed that the intrinsic OER activity exhibits a volcano-shaped dependence on the occupancy of the 3d electron with an e(g) symmetry of surface transition metal cations in an oxide. The peak OER activity was predicted to be at an e(g) occupancy close to unity, with high covalency of transition metal-oxygen bonds.
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                Author and article information

                Journal
                Nature Energy
                Nat. Energy
                Springer Nature
                2058-7546
                November 28 2016
                November 28 2016
                : 1
                :
                : 16184
                Article
                10.1038/nenergy.2016.184
                cdbd7a42-a918-4e6a-becb-c25c378c9a83
                © 2016
                History

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