Fig. 5: DFT calculations for photocatalytic methane activation. | Nature Communications

Fig. 5: DFT calculations for photocatalytic methane activation.

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

Fig. 5: DFT calculations for photocatalytic methane activation.

Analysis of electron-hole pairs of Vo-Nb1-O-Nb3-OH model in the (a)S0 → S75, (b) S0 → S83, (c) S0 → S139, and (d) S0 → S149 excitations, respectively. The transition dipole moment density showed in the colormap. e Py-IR of 873K-Nb2O5 before and after light irradiation. f Reaction energy of CH3δ- and Hδ+ on Vo-Nb1-O-Nb3-OH model in GS and ES.

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