An Insight into the Efficient Dimethoate Adsorption on Graphene-Based Materials—A Combined Experimental and DFT Study

Preparation of Nanocomposite Heteropoly Metalate Based Graphene Oxide: Insight into Cadmium Adsorption

We developed a facile strategy for preparation of heteropoly metalate/graphene oxide nanocomposite as a new ion exchanger for cadmium ion removal from aqueous solution. The synthesized nanocomposite was characterized by X-ray powder diffraction (XRD), UV-Vis spectroscopy, FT-IR spectroscopy and Raman spectroscopy. Our findings indicated that the combination of heteropoly metalate nanoparticles ...

DFT Calculation for Adatom Adsorption on Graphene

DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene

In the present study we search potential of Pt-decorated graphene (PtG) as a new nanostructure adsorbent for nitrous oxide (N2O) using density functional theory (DFT). After fully relaxation of different possible orientations of N2O-PtG complex, we distinguished two optimized configurations for this system; 1- terminal N-side of gas is oriented towards Pt so that the molec...

Experimental and DFT Computational Insight into Nitrosamine Photochemistry-Oxygen Matters.

A nitrosamine photooxidation reaction is shown to generate a peroxy intermediate by experimental physical-organic methods. The irradiation of phenyl and methyl-substituted nitrosamines in the presence of isotopically labeled 18-oxygen revealed that an O atom was trapped from a peroxy intermediate to trimethylphosphite or triphenylphosphine, or by nitrosamine itself, forming two moles of nitrami...

An insight into effect of surface functional groups on reactivity of Sphalerite (110) surface with Xanthate collector: a DFT study

The reactivity of the protonated and hydroxylated sphalerite (1 1 0) surface with xanthate was simulated using the density functional theory (DFT). The difference between the energy of the lowest unoccupied molecular orbital of the sphalerite surface and the energy of the highest occupied molecular orbital of xanthate (  was used to compare the reaction capability of xanthate with fresh and fun...