期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 116, 期 47, 页码 11745-11752出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp308819j
关键词
-
资金
- Open Project of State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology [QA201116]
- State Key Lab of Urban Water Resource and Environment (Harbin Institute of Technology) [2012DX02]
- National Key Laboratory of Materials Behaviors & Evaluation Technology in Space Environments (HIT)
- Open Project of State Key Laboratory of Supramolecular Structure and Materials (JLU) [SKLSSM201206]
Density functional theory based calculations have been performed to investigate decomposition of HCOOH on a Pd-7 cluster in vacuum and solution. The adsorption of HCOOH on Pd-7 cluster occurs on a layer-by-layer quasi-planar conformation of Pd-7 with 4 atoms on top and 3 atoms below. Possible reaction pathways for the decomposition of HCOOH adsorbed on Pd-7 cluster in vacuum and solution are located and compared in terms of the reaction enengies and barriers. Formic acid prefers to decompose through dehydrogenation rather than dehydrate under the significant effect of solvent. The toxic species, CO generated on Pt surface, could not possibly appear in the catalytic decomposition of formic acid on Pd-7 cluster due to high reaction barrier, thus no poisoning of catalyst would occur on Pd surface. The Pd-7 cluster model rationalizes experimental observation, and the predictions are in good agreement with the ones based on the surface model.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据