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OER DFT
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PDOS around the metal centers within MPcs DF…
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| DFT characterization of OER intermediates. Optimised adsorption ...
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DFT calculated pDOS at the Fermi level. a The ph…
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The spin projected PDOS of Ce-4f and O-2p orbital in (a…
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DFT calculations of the OER mechanism. A) Schematic illus…
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The DFT (a), (c) and the DFT + U (b, d) (for U = 3 eV) pDOS …
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(Color online) Comparison of the cross section weighted …
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(Color online) Comparison of the …
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Detailed functional theory (DFT) calculations. a) Calculated PDO…
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Total (DOS) and projected (PDO…
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DFT calculations for HER mechanism. a) Calculated PD…
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a) DFT+U calculated OER activities, b) the measured OER polarization ...
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The DFT results of the d-orbital …
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Comparison of the cross section weighted DFT PDOS with the ...
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DFT‐calculation. a) The proposed OER pathway, shown for o‐LMONs. b,c,d ...
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DFT‐calculation. a) The proposed OER pathwa…
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The DFT results of the d-orbital decomposed PDOS of the Fe ...
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The DFT results of PDOS of the Ti and …
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