All generated data will be used in a future work as a training set for parameterizing the reactive force field ReaxFF. ReaxFF allows a more realistic investigation of the battery system by including the electrolyte, and at the same time, lowers the computational cost but with similar accuracy. Furthermore, the calculated rate constants may be used in kinetic Monte-Carlo simulations to investigate and visualize the kinetic effects of surface growth. SI Table Other works PBE 3.19 5.18 -1.51 VASP PBE 3.19 5.18 -1.50 VASP PBE 3.22 5.12 -1.50 VASP PW91 3.21 5.16 35.5 1.45 Quantum Espresso PBE 3.20 5.20 -1.50 VASP PW91 3.18 5.14 35.5 1.50 fhi96md PBE 3.19 5.18 --VASP LDA 3.12 5.08 --VASP PBE 3.19 5.22 --VASP PW91 3.19 5.20 --VASP PBE 3.19 5.18 --VASP Experiment 3 Step-edge: Step-vacancy: [ Ex.