Fig. 4: Mechanism of plasmonic HMF oxidation. | Nature Catalysis

Fig. 4: Mechanism of plasmonic HMF oxidation.

From: Near-infrared plasmonic activation of molecular oxygen for selective oxidation of biomass derivatives

Fig. 4: Mechanism of plasmonic HMF oxidation.The alt text for this image may have been generated using AI.

a, Schematics of the proposed HMF oxidation mechanism highlighting the role of the TiN–RuPt photocatalysts during the RDS. B− stands for a generic base that in this case is the TiN–RuPt NP with the activated oxygen adsorbed. b, Adsorption energy profiles calculated using the hybrid-DFT method for molecular oxygen dissociation on TiO2–RuPt. The adsorption energies are plotted at selected geometries (reaction coordinates), which are colour-coded to match the energy profiles, with TS structures highlighted in yellow. c, Hybrid-DFT adsorption energy of O2 on TiO2–RuPt forming a NP–O complex and the adsorption energy of hydrogen on the NP–O complex along with the most favourable adsorption sites for the first and second adsorbed hydrogen atom. Bader charges corresponding to specific atoms are provided alongside the structures.

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