Fig. 6: Mechanisms of semi- and full-hydrogenation of acetylene on the BN2-defected BN catalyst base on DFT modeling. | Nature Communications

Fig. 6: Mechanisms of semi- and full-hydrogenation of acetylene on the BN2-defected BN catalyst base on DFT modeling.

From: Selective semihydrogenation of acetylene in ethylene using defect-rich boron nitride catalyst from flux reconstruction

Fig. 6

a DFT-computed energy profiles; b structures of activated H2 (green balls) and adsorbed C2H2 (left), after first hydrogen-atom addition (middle), and after second hydrogen-atom addition (right); Hydrogen, carbon, boron, and nitrogen atoms are represented by white, brown, pink, and blue spheres, respectively. Hydrogen atoms part in the reaction were highlighted as green spheres. c Comparison of key energetics between semihydrogenation (left) and full hydrogenation (right) of acetylene. The computational models used for DFT calculation have been supplied as Supplementary Data 1. Source data are provided as a Source Data file.

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