Fig. 2: Structural disorder, interfacial interactions, and calculated electrocatalytic energetics in multicomponent HEMO and HEMs.
a Depiction of the O3-type layered structure of Na [Cu0.1Ni0.3Fe0.2Mn0.2Ti0.2] O2, including the formation energy per formula unit (f.u.). The quinary-color site represents the disordered site randomly occupied by Cu, Ni, Fe, Mn, and Ti cations with occupation probabilities of 10%, 30%, 20%, 20%, and 20%, respectively. Reproduced with permission51 Copyright 2022, Elsevier. b Geometry configuration of Li2S6 binding to HEMO-1, with O, Mg, Zn, Cu, Co, Li, and S atoms marked in red, white, orange, green, blue, purple, luminous yellow, and light green, respectively. Simulated bond distances of S-Ni and Li-O are 2.276 Å and 1.842 Å, respectively. Additionally, the geometry configuration of Li2S6 binding to bare KB carbon is illustrated, with carbon, lithium, and sulfur atoms marked in brown, luminous yellow, and light green, respectively. A comparison of the calculated binding energies of Li2S6 with HEMO-1 and KB carbon is presented. Ultraviolet/visible absorption spectra of a Li2S6 solution before and after adding HEMO-1 and KB carbon are shown, with an inset photograph displaying the visual adsorption result using HEMO-1 and bare KB carbon. Reproduced with permission54 Copyright 2019, Elsevier. c Calculated free energy plots of the ORR under alkaline conditions for Fe12Ni23Cr10Co25Mn30, Fe12Ni23Cr10Co27Mn28, Fe12Ni23Cr10Co30Mn25, and Fe12Ni23Cr10Co35Mn20. Reproduced with permission59 Copyright 2023, American Chemical Society.
