Figures (8)  Tables (1)

    • Figure 1. 

      Potential energy scan of EME conformers, with energies referenced to EME(I).

    • Figure 2. 

      The adsorption structures of EME(I)* and EME(II)*, and their dehydrogenation products. (a) EME(I)*; (b) CH2CH2OCH3(I)*; (c) CH3CHOCH3(I)*; (d) CH3CH2OCH2(I)*; (e) EME(II)*; (f) CH2CH2OCH3(II)*; (g) CH3CHOCH3(II)*; (h) CH3CH2OCH2(II)*.

    • Figure 3. 

      The adsorption structures of dehydrogenation products of CH2CH2OCH3(I)*. (a) CHCH2OCH3*; (b) CH2CHOCH3*; (c) CH2CH2OCH2*.

    • Figure 4. 

      Structures of the (a) TSs and FSs, and energy profiles with (b) IS structure for the decomposition of EME(I)*.

    • Figure 5. 

      Structures of (a) the TSs and FSs, and (b) energy profiles with IS structure for the decomposition of EME(II)*.

    • Figure 6. 

      Structures of (a) the TSs and FSs, and (b) energy profiles with IS structure for the decomposition of CH2CH2OCH3(I)*.

    • Figure 7. 

      Rate constants for the initial decomposition of EME(I)* and EME(II)*.

    • Figure 8. 

      Rate constants for the decomposition of CH2CH2OCH3(I)*.

    • Species Adsorption manner Adsorption
      energy (Eads/eV)
      EME(I)* Via O atom at top −0.72
      CH2CH2OCH3(I)* Via C(1) and O atoms at top −2.12
      CH3CHOCH3(I)* Via C(2) and O atoms at top −1.52
      CH3CH2OCH2(I)* Via O and C(3) atoms at top −1.66
      EME(II)* Via O atom at top −0.80
      CH2CH2OCH3(II)* Via C(1) and O atoms at top −2.11
      CH3CHOCH3(II)* Via C(2) and O atoms at top −1.61
      CH3CH2OCH2(II)* Via O and C(3) atoms at top −1.64
      CH3CH2O* Via O atom at fcc −2.77
      CH3CH2* Via C atom at top −1.54
      CHCH2OCH3* Via C(1) atom at top and O atom at fcc −3.58
      CH2CHOCH3* Via C(1) atom at top −0.88
      CH2CH2OCH2* via C(1), O and C(3) atoms at top −2.83
      CH2CH2O* Via C atom at bridge and O atom at top −3.65
      C2H4* Via two C atoms at top −0.67

      Table 1. 

      The adsorption manner and energies of EME(I)* and EME(II)*, along with their intermediates.