Experimental and theoretical studies on competitive adsorption of aromatic compounds on reduced graphene oxides

2016 ◽  
Vol 4 (15) ◽  
pp. 5654-5662 ◽  
Author(s):  
Shujun Yu ◽  
Xiangxue Wang ◽  
Yuejie Ai ◽  
Xiaoli Tan ◽  
Tasawar Hayat ◽  
...  
Keyword(s):  
Density Functional ◽  
Competitive Adsorption ◽  
Theoretical Studies ◽  
Batch Experiments ◽  
Graphene Oxides ◽  
Functional Theory ◽  
Reduced Graphene ◽  
Reduced Graphene Oxides ◽  
The Individual ◽  
Experimental And Theoretical Studies

The individual and competitive adsorption of benzene, aniline and naphthylamine on reduced graphene oxides were studied by batch experiments and theoretical density functional theory (DFT).

Understanding the adsorption mechanism of Ni(II) on graphene oxides by batch experiments and density functional theory studies

2016 ◽  
Vol 59 (4) ◽  
pp. 412-419 ◽  
Author(s):  
Yuantao Chen ◽  
Wei Zhang ◽  
Shubin Yang ◽  
Aatef Hobiny ◽  
Ahmed Alsaedi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Batch Experiments ◽  
Graphene Oxides ◽  
Functional Theory

scholarly journals Anion-Binding-Induced Electrochemical Signal Transduction in Ferrocenylimidazolium: Combined Electrochemical Experimental and Theoretical Investigation

Molecules ◽  
2019 ◽  
Vol 24 (2) ◽  
pp. 238 ◽  
Author(s):  
Tan-Qing Weng ◽  
Yi-Fan Huang ◽  
Lou-Sha Xue ◽  
Jie Cheng ◽  
Shan Jin ◽  
...  
Keyword(s):  
Signal Transduction ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Anion Binding ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Electrochemical Signal ◽  
Experimental And Theoretical Studies

Five ferrocene alkymethylimidazolium cations 1a–1d and 2 with different alkyl spacer lengths were reinvestigated using voltammetry and density functional theory (DFT) calculations. The voltammetric responses of ligand 2 toward various anions are described in detail. An interesting and unprecedented finding from both experimental and theoretical studies is that coupled electron and intramolecular anion (F−) transfer may be present in these molecules. In addition, it was also observed that, in these studied molecules, the electrostatic attraction interaction toward F− would effectively vanish beyond 1 nm, which was previously reported only for cations.

Experimental and theoretical studies on the corrosion inhibition of mild steel by some sulphonamides in aqueous HCl

RSC Advances ◽  
2015 ◽  
Vol 5 (36) ◽  
pp. 28743-28761 ◽  
Author(s):  
Lutendo C. Murulana ◽  
Mwadham M. Kabanda ◽  
Eno E. Ebenso
Keyword(s):  
Density Functional Theory ◽  
Weight Loss ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Electrochemical Impedance ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Inhibition Studies ◽  
Experimental And Theoretical Studies

Corrosion inhibition studies of mild steel in aqueous HCl by some sulphonamides have been investigated using weight loss, potentiodynamic polarization (PDP), Electrochemical Impedance Spectroscopy (EIS) and Density Functional Theory (DFT).

Experimental and theoretical evidence for competitive interactions of tetracycline and sulfamethazine with reduced graphene oxides

2016 ◽  
Vol 3 (6) ◽  
pp. 1318-1326 ◽  
Author(s):  
Wencheng Song ◽  
Tongtong Yang ◽  
Xiangxue Wang ◽  
Yubing Sun ◽  
Yuejie Ai ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Spectroscopic Analysis ◽  
Competitive Interactions ◽  
Batch Experiments ◽  
Graphene Oxides ◽  
Reduced Graphene ◽  
Reduced Graphene Oxides ◽  
Theoretical Evidence

Competitive interactions of common antibiotics (i.e. tetracycline (TC) and sulfamethazine (SMZ)) with reduced graphene oxides (rGOs) were demonstrated by batch experiments, spectroscopic analysis and DFT calculations.

scholarly journals Molecular structure and spectra of danthron and emodin studied by FTIR, Raman spectroscopy and DFT techniques

2021 ◽  
Vol 61 (1) ◽  
Author(s):  
B.K. Barik ◽  
H.M. Mallya ◽  
R.K. Sinha ◽  
S. Chidangil
Keyword(s):  
Vibrational Frequency ◽  
Density Functional ◽  
Theoretical Data ◽  
Basis Set ◽  
Theoretical Studies ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Intramolecular Hydrogen ◽  
Experimental And Theoretical Studies ◽  
Stable Structures

In this work, experimental and theoretical studies on danthron and emodin are presented. Experimentally, Fourier transform infrared (FTIR), Raman and UV–Vis spectra of danthron and emodin were recorded. The structure and vibrational frequencies of the molecules were calculated using density functional theory (DFT) with the B3LYP functional using the triple zeta (TZVP) basis set. Among various possible structures of danthron and emodin, it was found that the most stable structures involve intramolecular hydrogen bonds between two OH and C=O groups. The theoretical IR spectra of the most stable conformations of danthron and emodin correlate well with their experimental FTIR. Detailed vibrational frequency analysis was done for all the vibrational modes obtained and were assigned to the ring vibrations along with the stretching and bending of specific bond vibrations. The bands obtained from the experimental FTIR and Raman spectra of both the molecules correlate well with their theoretical data.

Experimental and theoretical studies of plasma resonance and the electronic structure of binary skutterudites

2005 ◽  
Vol 886 ◽  
Author(s):  
Øystein Prytz ◽  
Ole M. Løvvik ◽  
Johan Taftø
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Density Functional ◽  
Drude Model ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Potential Applications ◽  
Electron Energy Loss ◽  
Experimental And Theoretical Studies

ABSTRACTWe determine the plasmon energies of the skutterudites CoP3, CoAs3 and CoSb3 by electron energy loss spectroscopy, and compare with calculated values from the Drude model and density functional theory (DFT). For these compounds, whose doped versions have potential applications as thermoelectric materials, there is a relatively large discrepancy between experiment and theory based on the Drude model as well as the DFT-calculations. We also study the transitions from occupied to unoccupied states near the Fermi-level that show up at energies lower than the plasmon energies. The features observed are in general agreement with the DFT-calculations.

Sign in / Sign up

Export Citation Format

Share Document