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• W3198183790 endingPage "117415" @default.
• W3198183790 startingPage "117415" @default.
• W3198183790 abstract "Herein, we report the theoretical insight into the adsorption mechanism of p-Aminophenol on graphene, silver cluster and silver graphene composites. DFT calculations are performed at M06-2X/LANL2DZ level of theory to explore the adsorption mechanism of p-Aminophenol (p-AP) over a bare coronene, a coplanar silver cluster (Ag6), and two isomers of silver-graphene composites (isomer 1 and isomer 2). The highest Eint is found in p[email protected]6 (−15.15 kcal mol−1) while the lowest is calculated for isomer 2 (−12.31 kcal mol−1). NCI results show that electrostatic forces have a strong influence on the stability of p[email protected]6 and also of isomer 1, which results in their higher stability. Additionally, MD simulations confirmed that the adsorption of p-Aminophenol over silver-graphene composite is stable and efficient at room temperature. The adsorption mechanism in these complexes is further explored through variations in; absorption maximum (λmax), excitation energies, and oscillator strength (fo). The values of Eint and shift of λmax decreases in the order p[email protected]6 > isomer 1 > p[email protected] ˃ isomer 2. NBO and CDA analysis are performed to gain a deeper insight into the direction and amount of charge transfer between donor and acceptor units. The degree of charge transfer as measured by the NBO charges decreases in the order isomer 1 > p[email protected]6 > isomer 2 > p[email protected] The transfer of electron density from the analyte in the complexes is solely due to the contribution of the p-orbital in the HOMO. Orbital hybridization in the complexes results in the generation of new occupied and virtual energy states, and the appearance of new energy states close to the Fermi level causes a reduction in HOMO-LUMO gaps, and hence enhanced conductivity of p-Aminophenol complexes. The outcome of the current study will provide useful guidelines in the development of promising sensing material for p-Aminophenol." @default.
• W3198183790 created "2021-09-13" @default.
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• W3198183790 date "2021-11-01" @default.
• W3198183790 modified "2023-10-16" @default.
• W3198183790 title "Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study" @default.
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• W3198183790 doi "https://doi.org/10.1016/j.molliq.2021.117415" @default.
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