| 학회 | 한국화학공학회 |
| 학술대회 | 2019년 가을 (10/23 ~ 10/25, 대전컨벤션센터) |
| 권호 | 25권 2호, p.2052 |
| 발표분야 | 촉매 및 반응공학 (Catalysis and Reaction Engineering) |
| 제목 | Br effect on different Pd surfaces in H2O2 direct synthesis |
| 초록 | H2O2 is a well-known green oxidant used in industrial applications. Direct synthesis of H2O2 from H2 and O2 which produces only water as a byproduct can be a promising process. However, productivity of direct synthesis has not surpassed the existing process. Thus, enhancing selectivity in the reaction has been widely studied to commercialize this process. V. R. Choudhary et al. revealed that incorporation of Br in the Pd catalysts promoted the H2O2 selectivity compared to other halogen species. T. Deguchi et al. confirmed that adsorption energy of Br on the Pd cluster was the strongest among halogen species. These studies indicate that Br with the strongest adsorption results the enhanced H2O2 selectivity. They also showed that Br adsorbed at the edge site of the Pd cluster rather than at the terrace site. It is suggested that Br blocks the site with low selectivity, thus improves H2O2 selectivity. In our study, we tried to compare the effect of Br on different Pd surfaces using DFT calculation. We found that Br not only blocks the (1 0 0) surface with low selectivity, but also improves the selectivity of (1 0 0) surface by structural effect. |
| 저자 | 이민우, 이관영 |
| 소속 | 고려대 |
| 키워드 | 촉매; 반응공학 |
| 원문파일 | 초록 보기 |
