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Optimized adsorption site positions for the most favorable configuration of (a) H, (b) O, (c) OH, (d) H2O, and (e) CO2 on NiO-terminated LaNiO3 (001). The labels for the cases correspond to the values labeled in Table 1 and the adsorption energy (in eV) is labeled within the box. Spin up and spin down Ni are shown in black and gray, respectively.
