Fig. 3: Defects and stacking structures of AM11BN and 11BN-700. | Nature Communications

Fig. 3: Defects and stacking structures of AM11BN and 11BN-700.

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

Fig. 3

a The neutron PDF data of AM11BN and 11BN-700. b The PDF pattern of BN-700 with modeling-derived curves for BN model with BN2 defect structure (off-plane relaxation was allowed). c The fitting results of the stacking model composed of stacking probability of 70% ta, 13% tb, 11% tc and 6% tz. A total of 200 layers with 100 sequences (20000 layers in total) was used during the simulation. Inversion center for Aa…stacking was created by inducing two different BN layers. d Illustration of stacking mode. e Illustration of BN2 defect structure. Boron and nitrogen atoms are represented by pink and blue spheres, respectively. Source data are provided as a Source Data file.

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