Properties of Metal-Doped Covalent Organic Frameworks and Their Interactions with Sulfur Dioxide
作者： Ju Wang , Jia Wang , Wenchang Zhuang , Xiaoqin Shi , Xihua Du
DOI: 10.1155/2018/9321347
关键词:
摘要: Covalent organic frameworks are unique for their highly open architecture and attractive use as promising gas adsorption storage carriers. In this work, density functional theory calculations have been performed to investigate the properties of metal-doped covalent interactions with SO2 molecule. It is found that a single metal atom (including Li, Na, K, Sc) doped at top phenyls within tetra(4-dihydroxyborylphenyl) silane (TBPS) building block can easily lose its valence electrons be positively charged. The molecule could stably absorbed onto frameworks. interacts Sc by dominant donor-acceptor delocalization between 1-center lone pair an oxygen non-Lewis pairs atom.
hindawi.com参考文章(25)
Kui Tan, Sebastian Zuluaga, Qihan Gong, Yuzhi Gao, Nour Nijem, Jing Li, Timo Thonhauser, Yves J Chabal, None, Competitive Coadsorption of CO2 with H2O, NH3, SO2, NO, NO2, N2, O2, and CH4 in M-MOF-74 (M = Mg, Co, Ni): The Role of Hydrogen Bonding Chemistry of Materials. ,vol. 27, pp. 2203- 2217 ,(2015) , 10.1021/ACS.CHEMMATER.5B00315
Hani M El-Kaderi, Joseph R Hunt, José L Mendoza-Cortés, Adrien P Côté, Robert E Taylor, Michael O'Keeffe, Omar M Yaghi, Designed synthesis of 3D covalent organic frameworks. Science. ,vol. 316, pp. 268- 272 ,(2007) , 10.1126/SCIENCE.1139915
Linbo Wu, Dong An, Jie Dong, Zhengmin Zhang, Bo-Geng Li, Shiping Zhu, Preparation and SO2 Absorption/Desorption Properties of Crosslinked Poly(1,1,3,3-Tetramethylguanidine Acrylate) Porous Particles Macromolecular Rapid Communications. ,vol. 27, pp. 1949- 1954 ,(2006) , 10.1002/MARC.200600563
Yannick Mathieu, Lydie Tzanis, Michel Soulard, Joël Patarin, Matthieu Vierling, Michel Molière, Adsorption of SOx by oxide materials: A review Fuel Processing Technology. ,vol. 114, pp. 81- 100 ,(2013) , 10.1016/J.FUPROC.2013.03.019
Miao Miao Wu, Qian Wang, Qiang Sun, Puru Jena, Yoshiyuki Kawazoe, First-principles study of hydrogen adsorption in metal-doped COF-10 Journal of Chemical Physics. ,vol. 133, pp. 154706- 154706 ,(2010) , 10.1063/1.3503654
Fabio Zaza, Claudia Paoletti, Roberto LoPresti, Elisabetta Simonetti, Mauro Pasquali, Studies on sulfur poisoning and development of advanced anodic materials for waste-to-energy fuel cells applications Journal of Power Sources. ,vol. 195, pp. 4043- 4050 ,(2010) , 10.1016/J.JPOWSOUR.2010.01.034
Jianhui Lan, Dapeng Cao, Wenchuan Wang, Li-Doped and Nondoped Covalent Organic Borosilicate Framework for Hydrogen Storage Journal of Physical Chemistry C. ,vol. 114, pp. 3108- 3114 ,(2010) , 10.1021/JP9106525
Chiyao Bai, Juan Li, Songbai Liu, Xiaoyu Yang, Xiaodan Yang, Yin Tian, Kecheng Cao, Ying Huang, Lijian Ma, Shoujian Li, In situ preparation of nitrogen-rich and functional ultramicroporous carbonaceous COFs by “segregated” microwave irradiation Microporous and Mesoporous Materials. ,vol. 197, pp. 148- 155 ,(2014) , 10.1016/J.MICROMESO.2014.06.004
A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A. ,vol. 38, pp. 3098- 3100 ,(1988) , 10.1103/PHYSREVA.38.3098
Zhaoguang Hu, Xiandong Tan, Fan Yang, Ming Yang, Quan Wen, Baoguo Shan, Xinyang Han, Integrated resource strategic planning: Case study of energy efficiency in the Chinese power sector Energy Policy. ,vol. 38, pp. 6391- 6397 ,(2010) , 10.1016/J.ENPOL.2010.04.021