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Abstract
Clarifying the fundamental adsorption and diffusion process of CO2 on single crystal ZnO surfaces is critical in understanding CO2 activation and transformation over ZnO-based catalysts. By using ultrahigh vacuum-Fourier transform infrared spectroscopy (UHV-FTIRS), we observed the fine structures of CO2 vibrational bands on ZnO(100) surfaces, which are the combinations of different vibrational frequencies, originated from CO2 monomer, dimer, trimer and longer polymer chains along [0001] direction according to the density functional theory calculations. Such novel chain adsorption mode results from the relatively large attractive interaction between CO2 and Zn3c atoms in [0001] direction. Further experiments indicate that the short chains at low coverage evolve into long chains through Ostwald ripening by annealing. At higher CO2 coverage (0.7 ML), the as-grown local (2 × 1) phase of chains first evolve into an unstable local (1 × 1) phase below 150 K, and then into a stable well-defined (2 × 1) phase above 150 K.
Highlights
Clarifying the fundamental adsorption and diffusion process of CO2 on single crystal ZnO surfaces is critical in understanding CO2 activation and transformation over ZnO-based catalysts
The high resolution electron energy loss spectroscopy (HREELS) results together with density functional theory (DFT) calculations[5] supported an unusual tridentate carbonate configuration: the middle C-atom bound to the surface O3c anion and the two end O-atoms of CO2 molecule bound to two surface Zn3c cations along [0001] direction
In this paper, based on the high resolution ultrahigh vacuum (UHV)-FTIRS and DFT calculations, we reported the fine structures combined by of CO2 vibrational levels on ZnO(1010) surfaces with increasing CO2 coverage, which are attributed to the formation of [0001]-oriented short CO2 polymer chains consisting of monomer, dimer, trimer and so on
Summary
Clarifying the fundamental adsorption and diffusion process of CO2 on single crystal ZnO surfaces is critical in understanding CO2 activation and transformation over ZnO-based catalysts. By using ultrahigh vacuum-Fourier transform infrared spectroscopy (UHV-FTIRS), we observed the fine structures of CO2 vibrational bands on ZnO(1010) surfaces, which are the combinations of different vibrational frequencies, originated from CO2 monomer, dimer, trimer and longer polymer chains along [0001] direction according to the density functional theory calculations. Such novel chain adsorption mode results from the relatively large attractive interaction between CO2 and Zn3c atoms in [0001] direction. Correspondence and requests for materials should be addressed to S.H.
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