Computational and Theoretical Chemistry ( IF 3.0 ) Pub Date : 2020-02-05 , DOI: 10.1016/j.comptc.2020.112744 Yingguo Zhao , Shaoyong Zhang , Laxia Wu , Chang Guo , Xiaowei Song
Four types of Li-doped COF-10 have been designed and noted as COF-10-1Li, COF-10-2Li, COF-10-4Li, and COF-10-6Li. COF-10 and COF-10-1Li have been used to adsorb both ammonia and hydrogen, and results indicate that incorporation of lithium brings about more enhancement for the adsorption of polar molecules. Ammonia adsorption on all the Li-doped COF-10 has been investigated. More lithium means higher adsorption capacity; however, the promotion of adsorption amounts is not proportional to the number of lithium atoms. Difference in adsorption capacities between COF-10-1Li and COF-10-2Li is slight. While six lithium atoms are included, a considerable promotion can be witnessed. The possible reason is that the positive potential shield on the surface of COF-10-6Li protects ammonia from repulsion from negative charges on the inner skeleton. These results suggest that not only charge amounts but also charge distribution have significant influence on adsorption behaviors.
中文翻译:
掺Li的COF-10对氨的多尺度研究
已经设计了四种类型的掺Li的COF-10,分别为COF-10-1Li,COF-10-2Li,COF-10-4Li和COF-10-6Li。已经使用COF-10和COF-10-1Li来吸附氨和氢,结果表明,锂的引入为极性分子的吸附带来了更多的增强。已经研究了氨在所有掺Li的COF-10上的吸附。更多的锂意味着更高的吸附能力;但是,吸附量的增加与锂原子数不成比例。COF-10-1Li和COF-10-2Li之间的吸附容量差异很小。虽然包含六个锂原子,但可以看到相当大的提升。可能的原因是,COF-10-6Li表面的正电势屏蔽层可保护氨免受内部骨架上负电荷的排斥。