| 학회 | 한국화학공학회 |
| 학술대회 | 2019년 봄 (04/24 ~ 04/26, 제주국제컨벤션센터) |
| 권호 | 25권 1호, p.520 |
| 발표분야 | 에너지 환경(Energy and Environment) |
| 제목 | Formic Acid Decomposition from Pd2+ complexes : Plausible Pathways for C-H Activation of Formate |
| 초록 | Hydrogen has long been recognized as a clean and sustainable energy carrier because it only generates water as a byproduct after it is utilized as a fuel in a fuel cell. Although it contains high gravimetric energy density of 142 MJ/kg, its low volumetric energy density (10.7 kJ/L) limits its application. Formic acid (HCOOH, FA) has been regarded as a promising hydrogen storage material with its high volumetric hydrogen storage capacity of 53g-H2/L. In this work, we present our study that FA decomposes to generate CO2 and H2 in the presence of aqueous Pd2+ complex solutions at 333 K. Pd2+ complexes were reduced to Pd0 species during the reaction. Since C-H activation of Pd2+-bound formate is occurred for both Pd2+ reduction and H2/CO2 gas generation, FA decomposition pathways with several Pd2+ species were explored using density functional theory (DFT) calculations. Rotation of formate bound to Pd2+, β-hydride elimination, and subsequent CO2 and H2 elimination by formic acid were examined. In addition, pathways for Pd2+ reduction to Pd0 were explored computationally. |
| 저자 | 황연진, 이원종, 김영천, 정향수, 윤창원 |
| 소속 | 한국과학기술(연) |
| 키워드 | 에너지 환경 |
| 원문파일 | 초록 보기 |
