Fig. 4: DFT studies on the peroxidase-like activity of CuN3-SAzyme. | Nature Communications

Fig. 4: DFT studies on the peroxidase-like activity of CuN3-SAzyme.

From: Enhancing radiation-resistance and peroxidase-like activity of single-atom copper nanozyme via local coordination manipulation

Fig. 4: DFT studies on the peroxidase-like activity of CuN3-SAzyme.

a Calculated density of states for the d-orbitals of Cu single atom on CuN3-SAzyme and CuN4-SAzyme. The red dashed line represents the Fermi level. b Calculated energy profiles for the dissociation of H2O2 molecule on CuN3-SAzyme at two experimental pH values. Note that these produced •OH radicals are very easily involved in reactions around them, which can lead to a further decrease in the energy of the whole system. Cu, orange; C, gray; N, blue; O, red; H, pink.

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