| 학회 |
한국공업화학회 |
| 학술대회 |
2021년 가을 (11/03 ~ 11/05, 대구 엑스코(EXCO)) |
| 권호 |
25권 2호 |
| 발표분야 |
포스터-촉매 |
| 제목 |
First principle study for desulfurization of COS on cooper oxides |
| 초록 |
We conducted density functional theory (DFT) calculations to investigate desulfurization kinetics on CuO absorbents. Our simulation predicts that the COS desulfurization would rarely occur on pristine CuO surface; the presence of oxygen vacancies and surface sulfur accelerate the desulfurization kinetics. It implies that as the desulfurization proceeds, the rate of desulfurization would increase due to the concentration of surface sulfur increases. In addition, we found that the CO generated from C–O bond breaking from COS had a lower adsorption energy than the CO2 formation. These results suggest that the Cu-based desulfurization sorbent has potential catalytic activity for producing CO from COS dissociation. |
| 저자 |
김유진1, 배다솔1, 이승종2, 이진욱2, 윤용승2, 박노국1, 김민규1
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| 소속 |
1영남대, 2고등기술(연) |
| 키워드 |
Desulfurization; Density Functional Study; COS
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| E-Mail |
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