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Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

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Here, we report a theoretical investigation devoted to the ab initio determination of the redox potentials E(Dn+/Dn+1) of a dopant D in a given host lattice. The knowledge of these… Click to show full abstract

Here, we report a theoretical investigation devoted to the ab initio determination of the redox potentials E(Dn+/Dn+1) of a dopant D in a given host lattice. The knowledge of these potentials is of...

Keywords: host lattice; redox potentials; initio prediction; prediction redox

Journal Title: Journal of Physical Chemistry C
Year Published: 2021

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