山东理工大学学报（自然科学版）2025，Vol.39Issue(5)：61-65,5.
氮化硼纳米笼尺寸效应对甲醛吸附行为的影响
Effect of boron nitride nanocage size effect on formaldehyde adsorption behavior
摘要
Abstract
In order to solve the problem of formaldehyde(HCHO)volatilizing into the air and polluting the environment,a new type of highly efficient adsorbent was studied,and density functional theory(DFT)was used to calculate the influence of boron nitride(BN)nanocages of different sizes on the adsorption perform-ance of HCHO.Firstly,BN nanocages of different sizes,namely B12N12、B16N16,and B24N24,were construc-ted.The HOMO and LUMO energy levels of the three nanocages were analyzed and compared,and it was found that B12N12 had the minimum energy level difference with HCHO.Therefore,charge transfer between B12N12 and HCHO was more likely to occur.In addition,the bond length formed by B12N12 and HCHO was the shortest(1.663 Å),and the absolute value of adsorption energy was the largest(0.653 eV),indicating that B12N12 had stronger adsorption and activation capacity for HCHO.Finally,by calculating the density of states,it is found that there is a more obvious orbital hybridization between B12N12 and HCHO,and the charge trans-fer is the highest,reaching 0.332 e-,indicating that the strong interaction between them makes the adsorption effect more significant.In summary,B12N12 with a smaller size shows great potential in formaldehyde removal.关键词
氮化硼/甲醛/吸附/电子结构/密度泛函理论Key words
boron nitride/formaldehyde/adsorption/electronic structure/density functional theory分类
通用工业技术引用本文复制引用
董昱恺,李炜烨,张艺缤,史纪峰,曹超超,李巧灵..氮化硼纳米笼尺寸效应对甲醛吸附行为的影响[J].山东理工大学学报（自然科学版）,2025,39(5):61-65,5.基金项目
山东省自然科学基金项目(ZR2022QB173) （ZR2022QB173）
