密度泛函理论研究草甘膦在纯的,金属原子掺杂石墨烯表面的吸附机理.

In this study, the adsorption mechanism of glyphosate on pure graphene and Ti, Fe, Al and Ca atoms doped graphene surfaces is discussed in detail using the density functional theory. It is found that there is a degree adsorption of glyphosate on pure and metal atoms doped graphene surfaces through analyzing the adsorption energy, density of states, differential charge density, Mulliken population density. There are stronger adsorptions of glyphosate on atoms doped graphene surfaces than that on pure graphene surface. The strongest interaction is occurred when glyphosate on Ca doped graphene surface. This is because the P=O…π, -COOH…π and -OH…π non - covalent interactions are formed between glyphosate and pure graphene, whereas Metal - O "monodentate" and O - Metal - O "bidentate" graphenes. The results are hopeful to provide theoretical guidance for the application of graphene in environmental protection. [ABSTRACT FROM AUTHOR]