fig7
Figure 7. (A) Optimized adsorption structures and calculated adsorption energies (Eads) for isopropanol on Co-N/C-U and Co-N/C surfaces. (B) Reaction energy profiles for the intramolecular hydroxy hydrogen transfer in 2-nitrobenzyl alcohol over Co-N/C-U and Co-N/C. (C) Spin-density isosurfaces (isovalue = 0.05) for Co-N/C-U and Co-N/C. O, Co, C, N, and H atoms of the optimized intermediate structures are displayed in red, purple, gray, blue, and white, respectively.
