TY - JOUR
T1 - 1,3-Thiazole on Cu(100) and O/Cu(100)
T2 - Adsorption and Reaction Pathways
AU - Chen, Guan Jie
AU - Liu, Ying Fan
AU - Chang, Lin Chia
AU - Lee, Sih Sia
AU - You, Zheng Jie
AU - Lin, Jong Liang
N1 - Funding Information:
This research was financially supported by the Ministry of Science and Technology of the Republic of China (Grant No. MOST 107-2113-M-006-006). We thank Dr. Chia-Hsin Wang and Dr. Yaw-Wen Yang for their assistance in obtaining the photoelectron spectra in the National Synchrotron Radiation Research Center, Taiwan.
Publisher Copyright:
Copyright © 2020 American Chemical Society.
PY - 2020/7/30
Y1 - 2020/7/30
N2 - 1,3-Thiazole is found to be nearly perpendicularly adsorbed on Cu(100), with the N atom attaching to an atop site and an adsorption energy of â19.5 kcal·mol-1. The N-C-S moiety of the adsorbed 1,3-thiazole has a larger change in bond length as compared to a free 1,3-thiazole molecule. The adsorbed 1,3-thiazole can decompose below 200 K, forming atomic S and-CHCHNCH-. A small amount of R-S-(R: CHCHNCH) is detected on the surface at 200 K. Complete desulfurization of the 1,3-thiazole occurs at 400 K. Further reaction of the-CHCHNCH-produces H2 and HCN at higher temperatures. In the presence of adsorbed oxygen atoms(O/Cu(100)), new disulfide intermediates (R-S-S-R, R: CHCHNCH) from the thiazole reaction are measured at 300 K and can further decompose into atomic S and-CHCHNCH- A t 400 K. In addition, other surface species of-NCO and >Câ• Câ• O are also observed at 500 K. These species eventually react to generate H2O, CO, CO2, and N2. Further calculations indicate that the S-CHN bond of 1,3-thiazole would break preferentially, as compared to the S-CHCH bond, in the decomposition process on Cu(100).
AB - 1,3-Thiazole is found to be nearly perpendicularly adsorbed on Cu(100), with the N atom attaching to an atop site and an adsorption energy of â19.5 kcal·mol-1. The N-C-S moiety of the adsorbed 1,3-thiazole has a larger change in bond length as compared to a free 1,3-thiazole molecule. The adsorbed 1,3-thiazole can decompose below 200 K, forming atomic S and-CHCHNCH-. A small amount of R-S-(R: CHCHNCH) is detected on the surface at 200 K. Complete desulfurization of the 1,3-thiazole occurs at 400 K. Further reaction of the-CHCHNCH-produces H2 and HCN at higher temperatures. In the presence of adsorbed oxygen atoms(O/Cu(100)), new disulfide intermediates (R-S-S-R, R: CHCHNCH) from the thiazole reaction are measured at 300 K and can further decompose into atomic S and-CHCHNCH- A t 400 K. In addition, other surface species of-NCO and >Câ• Câ• O are also observed at 500 K. These species eventually react to generate H2O, CO, CO2, and N2. Further calculations indicate that the S-CHN bond of 1,3-thiazole would break preferentially, as compared to the S-CHCH bond, in the decomposition process on Cu(100).
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U2 - 10.1021/acs.jpcc.0c04041
DO - 10.1021/acs.jpcc.0c04041
M3 - Article
AN - SCOPUS:85089876368
VL - 124
SP - 16449
EP - 16460
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 30
ER -