Fig. 5: Theoretical calculations for the reaction pathway and mechanism on in situ generated CdPS3/CdS heterostructure for HMF hydrogenation to BHMF. | Nature Communications

Fig. 5: Theoretical calculations for the reaction pathway and mechanism on in situ generated CdPS3/CdS heterostructure for HMF hydrogenation to BHMF.

From: Deciphering in-situ surface reconstruction in two-dimensional CdPS3 nanosheets for efficient biomass hydrogenation

Fig. 5: Theoretical calculations for the reaction pathway and mechanism on in situ generated CdPS3/CdS heterostructure for HMF hydrogenation to BHMF.

a The cyclic voltammogram of CdPS3_25 sample with the addition of varying HMF concentration. In set is the H* desorption peak. b Calculated free energy of H* adsorption on CdPS3, CdS, and CdPS3/CdS interface. c The calculated ∆G value for water dissociation to give an adsorbed H* species on CdPS3, CdS, and CdPS3/CdS heterostructure. d Free energy of HMF adsorption on CdPS3, CdS, and CdPS3/CdS interface. e Calculated free energy values for HMF hydrogenation to BHMF at CdS and CdPS3/CdS interface using the Langmuir-Hinshelwood (LH) reaction mechanism. The free energies of HMF hydrogenation were computed considering both O- and C- pathways.

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