Table : Reaction energies E and E2 (in eV). E denotes the reaction energy with respect to adsorbed BMP-3Li-TFSI (3 rd column), E2 denotes the reaction energy per Li atom with respect to BMP-TFSI and 3 isolated Li-atoms). N1s, F1s, O1s, C1s and S2p represent core level binding energies (in eV) for BMP-TFSI, BMP-Li-TFSI, BMP-3Li-TFSI and the reaction products BMP-Li2NSO2CF3/LiSO2CF3 (4th column), BMP-Li2NSO2CF3SO2/LiCF3 (5 th column) and BMP-Li2NSO2CF3SO2CF2/LiF (6 th column) adsorbed on graphite (0001). Experimental core level BEs of atoms of TFSI within the intact IL monolayer on graphite were used as reference for calibration against experiment, and thus represent also the calculated BEs after calibration. For NBMP1s (bottom row), this value represents the calculated BE after calibration. In a next step, we explored the adsorption structures, reaction energies and core level binding energies of the most relevant initial reaction products between adsorbed BMP-TFSI and 3 Li atoms co-adsorbed at a monolayer coverage of the IL on the graphite (0001) surface.