| 학회 |
한국화학공학회 |
| 학술대회 |
2019년 봄 (04/24 ~ 04/26, 제주국제컨벤션센터) |
| 권호 |
25권 1호, p.898 |
| 발표분야 |
촉매 및 반응공학(Catalysis and Reaction Engineering) |
| 제목 |
A microkinetic model for methanol synthesis from syngas over Cu-based catalyst |
| 초록 |
In this study, a practical and computationally cost-effective microkinetic model was developed for the methanol synthesis from syngas over Cu-based catalyst. The reaction mechanisms consisted of CO and CO2 hydrogenations and water-gas shift (WGS) reaction were considered. Density functional theory (DFT) which could calculate the enthalpies and adsorption energies of gas and surface intermediates and the semi-empirical unity bond index-quadratic exponential (UBI-QEP) method were combined to determine the heat of adsorption and activation energies. Pre-exponential factors were estimated by fitting experimental data, reducing the computational burden by excluding the calculation procedure of vibrational frequencies of the reaction species and partition functions. Based on relative reaction rates of the reaction steps, the most plausible reaction pathways for the methanol synthesis were found, and the rate determining surface reaction was suggested by the degree of rate control. Proper operating conditions were also proposed by evaluating the effects of temperature, pressure and the H2 fraction in the feed on the methanol synthesis rate. |
| 저자 |
박종민1, 조지영1, 박명준2, 이용규1, 이원보1
|
| 소속 |
1서울대, 2아주대 |
| 키워드 |
촉매; 반응공학
|
| E-Mail |
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| VOD |
VOD 보기 |
| 원문파일 |
초록 보기 |
