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. 2020 Feb 18;11:938. doi: 10.1038/s41467-020-14565-w

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© The Author(s) 2020

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Fig. 2 — a, b Schematic illustration of the change in local electronic structure at OH molecular orbitals upon adsorption on the surface of p-band metal or d-band metal. c The Mg cofactors’ geometries in different N-coordinated environments which tune ε_p of Mg atoms, and the corresponding density of states changes of OH after interaction with p-state of Mg. d Adsorption free energies of OH as a function of the ε_p position of metal atoms for Mg cofactors, and also as a function of highest O occupied state of hydroxyl after interaction. Lines are used to fit the linear relationship.