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|
| Type |
Poster Presentation |
| Area |
Industrial Chemistry |
| Room No. |
Grand Ballroom |
| Time |
10월 19일 (금요일) 11:00~12:30 |
| Code |
IND.P-17 |
| Subject |
Simulation of thermal equilibrium mixture compositions in hydrogen, benzene, and pristine or P-doped MoS2 clusters related with clusters' catalytic capabilities in hydrocracking of vacuum residue from crude oil distillation |
| Authors |
Hyo Weon Jang
Department of Chemistry, Sunchon National University, Korea |
| Abstract |
In this work, small model clusters of MoS2 and its P-doped one are allowed to form various hydrogen- and/or benzene-bound clusters in the presence of H2 and benzene, mimicking the initial stage of vacuum residue hydrocracking industrial process.
DFT simulation results indicate that both clusters bind three benzenes and that the pristine cluster binds three additional H2 molecules while the P-doped one binds four additional H2 molecules at temperature of 700K and H2 pressure of 120atm.
This is in line with the experimental finding that the P-doped cluster produces less coke than the pristine cluster when they are used as hydrocracking catalysts, because we might think that the more H2 bound to the cluster the more cracking feasible, eventually less coke in the final product.
Their catalytic differences may be related with our finding that the sequential gaining of enthalpy as H2 binds one by one remains almost constant for pristine cluster, while it decreases for the case of P-doped one. |
| E-mail |
hyo@sunchon.ac.kr |
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122nd General Meeting of the KCS