Fig. 5: Predicting electrocatalytic activities of different CNs.
From: Subtle tuning of nanodefects actuates highly efficient electrocatalytic oxidation
Distributions of DFT-calculated ESP for the a CN_500, b CN_900, and c CN_1500. Simulations of molecular orbital interactions when a propranolol (PRO) molecule contacts the d CN_500, e CN_900, and f CN_1500, respectively; the calculated adsorption energy (ΔEad) and electron transfer number (Q) were included.
