期刊
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS
卷 27, 期 6, 页码 1826-1834出版社
SPRINGER
DOI: 10.1007/s10904-017-0648-z
关键词
Metal organic frameworks; Ozone; Sulfur dioxide; Density functional theory; Nanostructures; Open metal site
资金
- Islamic Azad University of Qaemshahr
In this study, the interaction of O-3 and SO2 molecules on the surface of nickel center open metal site (Ni-OMS) of Ni-paddle-wheel units (Ni-2 (O2CL)(4) [L=-CH3, -C6H5, and -CN)] has been investigated using density functional theory (DFT). We found important impacts of different linked functional groups towards O-3 and SO2 molecules adsorption on Ni-OMS. While adsorption of O-3 on Ni-OMS linked by different groups varies as C6H5 > CH3 > CN, different order (CN > C6H5 > CH3) is found for SO2 adsorption. As a result, charge allocation of Ni atom in Ni-OMS depends on the kind of linked group as well as type of adsorbate. For all systems, the changes in the electronic structure of Ni-OMS upon adsorption of above-mentioned molecules were followed by taking into account the optimized geometry, charge transfer, dipole moment, frontier molecular orbitals, and density of states. Our results confirm possibility of designing selective sensor/adsorbent by change in the kind of linked group within Ni-OMS.
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