Fig. 4: DFT calculations for methane activation on FLP sites. | Nature Communications

Fig. 4: DFT calculations for methane activation on FLP sites.

From: High-density frustrated Lewis pairs based on Lamellar Nb2O5 for photocatalytic non-oxidative methane coupling

Fig. 4: DFT calculations for methane activation on FLP sites.

a Schematic diagram of the unit cell of T-Phase Nb2O5 containing no partially occupied Nb atoms. The color of O4g is light red, and O4h is red. The Nb atoms are in the centers of different twisted octahedra and pentagonal bipyramids. The color of Nb is blue. b Structure of Vo4g-Nb1-O-Nb3-OH cluster. c Schematic model of methane adsorption on Vo4g-Nb1-O-Nb3-OH models. The colors of Nb, O, and C are blue, red, and black, respectively. b, c The color of H in the hydroxyl group is white, and in methane is cyan-blue. d–f Transition states of the lowest energy pathways for C–H bond activation of different models.

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