Fig. 6: DFT studies on the role of Cu and in situ characterizations for reaction mechanism. | Nature Communications

Fig. 6: DFT studies on the role of Cu and in situ characterizations for reaction mechanism.

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

Fig. 6

a, b Sv formation energies of different S sites when a Cu atom is anchored at (a) Mo atop, and (b) hollow sites. The arrow indicates the energy value in the absence of Cu. c Cu migration within the two-vacancy site. Inset: atomic structures of the initial, transition, and final states. d High-pressure in situ DRIFT spectra of the CO2 hydrogenation to methanol reaction catalyzed by Cu/MoS2@SiO2; reaction conditions: 20 mg catalyst, 30 bar, 250 °C, 20 mL min−1 reaction gas (H2:CO2 = 3:1). e Corresponding IR peak intensities of various species versus time during in situ CO2 + H2 reaction. f, g Operando XAS spectra of Cu K-edge Cu/MoS2@SiO2 under high-pressure CO2 hydrogenation to methanol. XANES spectra (f) and continuous contour-plot of corresponding k2-weighted R-space EXAFS spectra (g); reaction conditions: 10 bar, 260 °C, H2:CO2 = 3:1). The arrows in f, g help to denote the variations of reaction condition and gas composition along the test process.

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