Fig. 4: Density theory calculation and in situ XRD characterization during charge/discharge process. | Nature Communications

Fig. 4: Density theory calculation and in situ XRD characterization during charge/discharge process.

From: Enabling high energy lithium metal batteries via single-crystal Ni-rich cathode material co-doping strategy

Fig. 4: Density theory calculation and in situ XRD characterization during charge/discharge process.

a Formation energy for replacing Ni, Co, or Mn ions both surface (Sur.) and bulk layer (Bulk) with Al or Zr ions. b Migration energy and corresponding schematic structure for undoped SNCM, Al or Zr doped SNCM (Al-SNCM and Zr-SNCM): IS, TS and FS represent initial state, transition state, and final state, respectively. In situ XRD characterizations of undoped SNCM (c) and AZ0.3-SNCM (d) during the initial charge–discharge cycle. In situ XRD measurement was conducted on an in-house developed cell with Li metal and 1 M LiPF6 in EC/DEC (1:1 in volume) as counter electrode and electrolyte at 25 °C.

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