The physisorption of bisphenol A (BPA) on pristine and oxidized graphene was studied theoretically via calculations performed at the PBE-D3 level (including dispersion force corrections). Three stable conformations of BPA on graphene were found. A lying-down configuration was energetically favored because the presence of π-π stacking and dispersion forces increased interactions. In addition, the adsorption of BPA on the edges of graphene oxide was enhanced when adsorption occurred on carboxyl and carbonyl groups, whereas the adsorption strength decreased when adsorption occurred on hydroxyl groups. The highest physisorption strength was obtained on the surface of graphene oxide due to the presence of π-π stacking and dispersion forces (which provided the greatest contribution to the adsorption energy) as well as hydrogen bonds (which provided a smaller contribution), indicating that oxidized graphene is a better candidate than pristine graphene for BPA removal. On the other hand, an increase in electrophilicity was observed after the physisorption of BPA in all systems (with respect to graphene and BPA in their isolated forms), with the adsorbent acting as the electron acceptor. Finally, molecular dynamics simulations performed using the PM6 Hamiltonian showed that the adsorption of BPA on graphene is stable.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s00894-013-1872-2 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Formation of Nanowindow between Graphene Oxide and Carbon Nanohorn Assisted by Metal Ions.
Langmuir
January 2025
Department of Chemistry, Graduate School of Natural Science and Technology, Okayama University, 3-1-1 Tsushimanaka, Kita-ku, Okayama 700-8530, Japan.
This study presents a novel nanostructured material formed by inserting oxidized carbon nanohorns (CNHox) between layered graphene oxide (GO) nanosheets using metal ions (M) from nitrate as intermediates. The resulting GO-CNHox-M structure effectively mitigated interlayer aggregation of the GO nanosheets. This insertion strategy promoted the formation of nanowindows on the surface of the GO sheets and larger mesopores between the GO nanosheets, improving material porosity.
View Article and Find Full Text PDFMicroprofiling real time nitric oxide flux for field studies using a stratified nanohybrid carbon-metal electrode.
Anal Methods
November 2017
Agricultural and Biological Engineering Department, Institute of Food and Agricultural Sciences, University of Florida, Gainesville, FL, USA.
Nitric oxide (NO) is an important signaling molecule that is involved in stress response, homeostasis, host defense, and cell development. In most cells, NO levels are in the femtomolar to micromolar range, with extracellular concentrations being much lower. Thus, real time measurement of spatiotemporal NO dynamics near the surface of living cells/tissues is a major challenge.
View Article and Find Full Text PDFNanoconfinement-Enabled Resistance to Water Matrix Components for Selective Degradation of Micropollutants.
Angew Chem Int Ed Engl
January 2025
Sun Yat-Sen University, Environmental Science and Engineering, CHINA.
Despite recent substantial advances in water treatment, the ability to selectively degrade trace micropollutants in real waters with complex matrix components remains a grand challenge. Here we report rational crafting of graphene oxide (GO)-wrapped defective TiO2 composite catalysts that creates nanoscopic confinement over the TiO2 surface within GO, thereby enabling the selective degradation of micropollutants through effectively excluding natural organic matter (NOM) and anions from the nanoconfined catalytic sites. In contrast to unconfined counterparts, the nanoconfined composite catalysts retain high degradation efficiency when exposed to various concentrations of NOM and anions, even in real water samples.
View Article and Find Full Text PDFNitrogen-Doped Graphene Aerogel toward Efficient Solar Steam Generation: Synergistic Effects of Thermal Conductivity and Wettability.
Langmuir
January 2025
College of Mechanical and Electrical Engineering, Northeast Forestry University, Harbin 150040, China.
Solar-driven interfacial evaporation technology is regarded as a promising strategy for global freshwater shortage owing to its green and sustainable desalination process. Graphene aerogel (GA) is widely utilized in the design of solar-driven steam generation systems due to its excellent photothermal conversion efficiency and broad spectral absorption. Given the significant impact of hydrophilicity and thermal insulation on the performance of evaporators, nitrogen doping in the graphene structure not only effectively enhances its wettability but also allows for moderate tuning of its thermal conductivity, thereby optimizing the overall performance of the evaporator.
View Article and Find Full Text PDFHigh-Efficiency (21.4%) Carbon Perovskite Solar Cells via Cathode Interface Engineering by using CuPc Hole-Transporting Layers.
Angew Chem Int Ed Engl
January 2025
EPFL: Ecole Polytechnique Federale de Lausanne, Department of Chemistry, Rue de Industries 17, 1050, Sion, SWITZERLAND.
Carbon perovskite solar cells (C-PSCs) represent a promising photovoltaic technology that addresses the long-term operating stability needed to compete with commercial Si solar cells. However, the poor interface contacts between the carbon electrode and the perovskite result in a gap between C-PSC's performances and state-of-the-art PSCs based on metallic back electrodes. In this work, Cu (II) phthalocyanine (CuPc) was rediscovered as an effective hole-transporting material (HTM) to be coupled with carbon electrodes.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!