TY - JOUR
T1 - Direct Chlorination of Ethene on ZnO (0001̅) by Hot Chlorine Atoms
AU - Doh, Won Hui
AU - Kondoh, Hiroshi
AU - Ahn, Eonhyoung
AU - Park, Dohyun
AU - Cho, Daeheum
AU - Kim, Chang Min
N1 - Funding Information:
This work was supported by the National Research Foundation of Korea (Grant No. NRF-2020R1I1A3072364) and by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (No. 2021R1C1C2007977).
Publisher Copyright:
© 2023 American Chemical Society
PY - 2022
Y1 - 2022
N2 - The interaction between ethene and Cl2 on ZnO(0001̅) has been investigated using X-ray photoelectron spectroscopy (XPS), temperature-programmed desorption (TPD), and density functional theory (DFT) calculations. At 110 K, the Cl2 molecule is perpendicularly adsorbed on ZnO(0001̅). Upon heating, Cl2 is dissociated on the surface in the temperature range of 200-230 K. When the surface coadsorbed with Cl2 and ethene is heated, the desorption of 1,2-dichloroethane is observed at ∼230 K. The desorption temperature is comparable to the dissociation temperature of Cl2 on ZnO(0001̅). Ethene does not react with Cl atoms chemisorbed on ZnO(0001̅). We propose that “hot” Cl atoms, which are produced during thermal dissociation of Cl2, promote the direct chlorination of C2H4. The energy of the hot Cl atoms is calculated to be maximum 27.5 kcal/mole higher than the energy of the chemisorbed Cl atoms.
AB - The interaction between ethene and Cl2 on ZnO(0001̅) has been investigated using X-ray photoelectron spectroscopy (XPS), temperature-programmed desorption (TPD), and density functional theory (DFT) calculations. At 110 K, the Cl2 molecule is perpendicularly adsorbed on ZnO(0001̅). Upon heating, Cl2 is dissociated on the surface in the temperature range of 200-230 K. When the surface coadsorbed with Cl2 and ethene is heated, the desorption of 1,2-dichloroethane is observed at ∼230 K. The desorption temperature is comparable to the dissociation temperature of Cl2 on ZnO(0001̅). Ethene does not react with Cl atoms chemisorbed on ZnO(0001̅). We propose that “hot” Cl atoms, which are produced during thermal dissociation of Cl2, promote the direct chlorination of C2H4. The energy of the hot Cl atoms is calculated to be maximum 27.5 kcal/mole higher than the energy of the chemisorbed Cl atoms.
UR - https://www.scopus.com/pages/publications/85156259336
UR - https://www.scopus.com/pages/publications/85156259336#tab=citedBy
U2 - 10.1021/acs.jpcc.2c08706
DO - 10.1021/acs.jpcc.2c08706
M3 - Article
AN - SCOPUS:85156259336
SN - 1932-7447
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
ER -