Fig. 7: DFT calculations of the reaction mechanisms of CO2 hydrogenation on the strained MoS2. | Nature Communications

Fig. 7: DFT calculations of the reaction mechanisms of CO2 hydrogenation on the strained MoS2.

From: Strained few-layer MoS2 with atomic copper and selectively exposed in-plane sulfur vacancies for CO2 hydrogenation to methanol

Fig. 7

a Sv formation energies of strained MoS2 films and MoS2 nanotube (NT) with interior and exterior surfaces. The insets show top and side views of two distinct relaxed structures of MoS2 films with one Sv at low and high strain levels. b Energies of dissociative adsorption of H2 on Sv of strained films and MoS2 nanotubes. The strain values of nanotube interior and exterior are determined by their average S-S bond lengths (Supplementary Table 7). The insets show the structures of H2 dissociative adsorption on 3.37 nm wide (30,0) nanotubes. c, d Gibbs free energy reaction profiles for CO2 hydrogenation to CH3OH (c) and hydrogenation of O (d) formed on MoS2 films with no strain (blue line), compressive (orange line), and tensile (gray line) strains. Insets are structures of the two most important transition states: CH2O* hydrogenation to CH3O* with H2 molecule as the attacking species (TS1) and O hydrogenation to H2O (TS2). Energetic spans (δE) of these profiles are also given in the figure.

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