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KMID : 1059520180620050358
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Journal of the Korean Chemical Society
2018 Volume.62 No. 5 p.358 ~ p.363
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The Availability of Automobile Catalytic Convert of Copper Based on the DFT Calculations of Cu-NO Complexes
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Ha Kwang-A
Lee Min-Joo
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Abstract
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The purpose of this study is to show the possibility of using Cu catalyst in removal of NOx from automobile exhaust which is regarded as the primary source of fine dust PM2.5. The energy and the bond lengths of the three possible structures of Cu-NO complex, which is formed by binding NO molecule to Cu, and the changes in IR and Raman spectra are calculated using MPW1PW91 method on the level of 6-311(+)G(d,p) of basis sets with Gaussian 09 program. As a result, the enthalpy of formation of the Cu-NO complexes are obtained as ΔH = 104.89, 91.98, -127.48 kJ/mol for the linear, bent, and bridging forms of them, respectively. And the bond lengths between N and O in NO complexes, which becomes longer than NO molecule, indicates that O is easily reduced from Cu-NO. In addition, the Cu-NO complexes using Cu catalyst can be easily measured by infrared or Raman spectroscopy because in the IR and Raman spectra of the NO and Cu-NO complexes the positon and the intensity of bands are definitely different in each vibration mode.
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KEYWORD
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NO, Cu-NO complexes, Fine dust, Energy stability, IR and Raman spectra
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