高等学校化学学报Issue(7)：1358-1366,9.DOI:10.7503/cjcu20150078
苯氧羧酸类农药在高岭石表面吸附的理论研究
Theoretical Studies on the Phenoxyalkanoic Herbicides Adsorption on Kaolinite Surface†
摘要
Abstract
Octahedral( Al—O) surface model Al13 O48 H57 and tetrahedral( Si—O) surface model Si13 O37 H22 were constructed, and the B3LYP/6-31G( d,p) level was used to research the interaction and properties in-cluding optimal structures, structural parameters, adsorption energies, natural bond orbit( NBO) charge distri-butions, between Kaolinite and 2,4-dichlorophenoxyacetic acid(2,4-D), 2,4-dichlorophenoxypropanoic acid (2,4-DP), 2,4-dichlorophenoxybutyric acid (2,4-DB), 2-methyl-4-chlorophenoxyacetic acid ( MCPA), 2-methyl-4-chlorophenoxypropanoic acid ( MCPP) , 2-methyl-4-chlorophenoxybutyric acid ( MCPB) . Simultaneously, adsorption of MCPP on Kaolinite surface was stronger than that of MCPA. Combined with con-clusion of experiment that 2,4-D has higher adsorption than MCPA, we can infer that 2,4-D and MCPA tend to be adsorbed on tetrahedral surface. Therefore, interaction of herbicides on Kaolinite should be taken full ac-count of to ensure the feasibility of leaching in removing herbiside residues in the process of fertilization.关键词
苯氧羧酸类农药/农药残留/铝氧八面体表面/硅氧四面体表面Key words
Phenoxyalkanoic herbicide/Residue/Al-O Octahedral surface/Si-O Tetrahedral surface分类
化学化工引用本文复制引用
汪靓,张超,钟明静,钱萍..苯氧羧酸类农药在高岭石表面吸附的理论研究[J].高等学校化学学报,2015,(7):1358-1366,9.基金项目
国家自然科学基金(批准号:20903063)和山东农业大学博士后基金(批准号:76335)资助.@@@@? Supported by the National Natural Science Foundation of China(No.20903063) and the Postdoctoral Foundation of Shandong Agricultural University, China(No.76335) （批准号:20903063）
