| Type and Distribution of Functional Groups on the Graphene Surface; Influences on the Atrazine Adsorption |
| کد مقاله : 1052-ICOC |
| نویسندگان |
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یوسف رحمانی1، عبدالرضا نکوئی *2 1عضو انجمن شیمی ایران از دانشگاه صنعتی شیراز 2عضو هیات علمی دانشگاه صنعتی شیراز |
| چکیده مقاله |
| Atrazine is a persistent herbicide that remains difficult to remove from the environment. Graphene-based materials, especially graphene oxide (GO), offer tunable surface chemistry that can be optimized for pollutant adsorption. In this study, density functional theory (DFT) calculations were employed to examine how the type and spatial distribution of functional groups on GO surfaces influence the adsorption of atrazine. Almost thirty conformers of atrazine were optimized at B3LYP/6-311++G(d,p) level of DFT method using Gaussian 16 package, and the CBS-QB3 most stable structure was selected for the adsorption analyses on the graphene, the GO with different functional-group distributions, and the reduced graphene oxide (rGO). Studies on the atrazine adsorption (using DMol3 module of Materials Studio software by GGA-PBE functional with DNP basis set) on the graphene sheets with increasing size of the graphene showed that larger surfaces yield stronger binding, mainly due to enhanced dispersion interactions. The adsorption results on the GO demonstrate that the arrangements of the oxygen functional groups strongly affect the interaction strength: certain distributions promote stronger hydrogen bonding, whereas others weaken the adsorption. Among all studied surfaces, the rGO exhibits the highest adsorption energies, attributed to its extended π-conjugation, as well as the presence of the interacting functional groups. This result is in agreement with the experimental outcomes. Overall, the findings show that functional-group distribution, rather than merely their presence, is the dominant factor controlling atrazine adsorption on the GO-based materials. This insight can guide the design of more efficient adsorbents for environmental atrazine removal. |
| کلیدواژه ها |
| Atrazine, Adsorption, Graphene, Graphene Oxide, DFT |
| وضعیت: پذیرفته شده |