Yuan Wenjing, Wu Yaoyao, Qi Tao, Wan Yinhua, Zhang Shuping, Zhang Baozhi, Zhou Hengcheng, Shi Lili, Peng Guan, Shi Shaoyuan
Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou 341119, People's Republic of China.
Jiangxi Province Key Laboratory of Cleaner Production of Rare Earths, Ganzhou 341119, People's Republic of China.
ACS Omega. 2022 Jul 15;7(29):25686-25692. doi: 10.1021/acsomega.2c02920. eCollection 2022 Jul 26.
Identification of adsorption centers with atomic levels of adsorbents is crucial to study the adsorption of formaldehyde (HCHO), especially for an in-depth understanding of the mechanism of HCHO capture. Herein, we investigate the HCHO adsorption performance of one-dimensional (1D) nanoporous boron nitride (BN) fiber, and explore the adsorption mechanism by density functional theory (DFT) calculations, including adsorption energy change and Bader charge change, and experimental study as well. Research shows that the 1D nanoporous BN fiber possesses a high concentration of Lewis pairs, which act as Lewis acid and Lewis base sites associated with the fiber's electron-deficient and electron-rich features. It is worth noting that the HCHO removal efficiency of a typical sample is as high as 91%. This work may open the door to the field of adsorption of other pollutants by constructing Lewis pairs in the future.
确定吸附剂原子水平的吸附中心对于研究甲醛（HCHO）的吸附至关重要，特别是对于深入理解HCHO捕获机制而言。在此，我们研究了一维（1D）纳米多孔氮化硼（BN）纤维对HCHO的吸附性能，并通过密度泛函理论（DFT）计算，包括吸附能变化和巴德电荷变化，以及实验研究来探索吸附机制。研究表明，一维纳米多孔BN纤维具有高浓度的路易斯对，这些路易斯对作为与纤维的缺电子和富电子特征相关的路易斯酸和路易斯碱位点。值得注意的是，典型样品的HCHO去除效率高达91%。这项工作可能为未来通过构建路易斯对吸附其他污染物的领域打开大门。
