| 학회 | 한국화학공학회 |
| 학술대회 | 2021년 가을 (10/27 ~ 10/29, 광주 김대중컨벤션센터) |
| 권호 | 27권 2호, p.2257 |
| 발표분야 | 촉매 및 반응공학 |
| 제목 | Understanding the mechanism of H2O2 direct synthesis from H2 and O2 via H3O+ ion using DFT calculation |
| 초록 | Hydrogen peroxide (H2O2) is a green oxidant used in various industrial applications. Direct synthesis of hydrogen peroxide (DSHP) which exclusively produces water as a by-product can be a potential alternative to the auto-oxidation of anthraquinone. However, productivity of DSHP has not surpassed the current process due to its low H2O2 selectivity. Thus, enhancing H2O2 selectivity has been a major challenge. Palladium(Pd)-based catalysts are most effective in DSHP due to its superior H2 conversion and fine H2O2 selectivity compared to those of other catalysts. Several studies have been conducted on the effects of the morphology, size, and alloying of Pd-based catalysts to improve the H2O2 selectivity. In particular, it is reported that H+ in reaction medium promotes hydrogenation in DSHP mechanisms in terms of proton-electron transfer. Herein, we tried to figure out reaction mechanisms and energetics of DSHP via H3O+ on Pd surface using density functional theory (DFT) calculation. |
| 저자 | 이민우, 이관영 |
| 소속 | 고려대 |
| 키워드 | 촉매 |
| 원문파일 | 초록 보기 |
