Fig. 3: DFT-calculated minimum energy pathway of 4-CP hydrogenation. | Nature Communications

Fig. 3: DFT-calculated minimum energy pathway of 4-CP hydrogenation.

From: Neighboring Pd single atoms surpass isolated single atoms for selective hydrodehalogenation catalysis

Fig. 3: DFT-calculated minimum energy pathway of 4-CP hydrogenation.

a Hydrodehalogenation on i-Pd1, n-Pd1, and Pdnano. All steps are exothermic except for H2O, phenol, and Cl− desorption (not calculated here). b Alternative 4-CP hydrogenation pathways on n-Pd1 (i.e., C-O bond cleavage and benzene ring hydrogenation). c Alternative 4-CP hydrogenation pathways on Pdnano. The blue, black, red, tan, and white spheres in geometrical models are Pd, C, O, Si, and H atoms, respectively. The solid and dashed lines represent minimum energy path and other reaction pathways, respectively.

Back to article page