Fig. 6: Catalytic enhancement mechanism of Ni sites evolution in NiSAPs-PuCN. | Nature Communications

Fig. 6: Catalytic enhancement mechanism of Ni sites evolution in NiSAPs-PuCN.

From: Developing Ni single-atom sites in carbon nitride for efficient photocatalytic H2O2 production

Fig. 6: Catalytic enhancement mechanism of Ni sites evolution in NiSAPs-PuCN.The alternative text for this image may have been generated using AI.

a Schematic diagram of O2 adsorption structure on metal sites (upper part), and optimized structures of adsorbed O2 molecule on BCN and NiSAPs-PuCN (bottom part). b Comparison of O2 adsorption energy and charge difference density on BCN and NiSAPs-PuCN. c Temperature programmed O2 desorption (TPD-O2) profiles of BCN and NiSAPs-PuCN. d O2 dissociation energies and profile corresponding to NiSAPs-PuCN side-on (upper part) and end-on O2 (bottom part) adsorption configurations. e The PDOS plots for free O2, NiSAPs-PuCN and NiSAPs-PuCN after end-on O2 adsorption. f Free energy profiles for photocatalytic H2O2 evolution reactions over BCN and NiSAPs-PuCN. Optimized models and charge difference density after BCN (g) and NiSAPs-PuCN (h) generate *OOH (The isosurface value is 0.0016 eV Å−3. Electron accumulation and consumption are indicated in yellow and blue, respectively).

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