期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 5, 期 18, 页码 3206-3210出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz5012065
关键词
-
类别
资金
- German Science Foundation [SPP-1362, SFB-558]
- Fonds der Chemischen Industrie [SFB-558]
The surface morphology and termination of metal-organic frameworks (MOP) is of critical importance in many applications, but the surface properties of these soft materials are conceptually different from those of other materials like metal or oxide surfaces. Up to now, experimental investigations are scarce and theoretical simulations have focused on the bulk properties. The possible surface structure of the archetypal MOP HKUST-1 is investigated by a first-principles derived force field in combination with DFT calculations of model systems. The computed surface energies correctly predict the [111] surface to be most stable and allow us to obtain an unprecedented atomistic picture of the surface termination. Entropic factors are identified to determine the preferred surface termination and to be the driving force for the MOF growth. On the basis of this, reported strategies like employing modulators during the synthesis to tailor the crystal morphology are discussed.
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