DFT exploration of adsorptive performances of borophene to small sulfur-containing gases.

Density functional theory (DFT) calculations were applied to study the ability of B to adsorb HS, SO, SO, CHSH, (CH)S, and CHS gases. Several exchange-correlation including B97D, PBE, B3LYP, M062X, and WB97XD were utilized to evaluate adsorption energies. The initial results showed that boundary boron atoms are the most appropriate interaction sites.

The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study.

Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene (B) were investigated. The results show the highest change in electronic structure of doped-B systems belongs to Al-B structures wherein the gap energy of the system is decreased by 17.92%.

Study on column SPE with synthesized graphene oxide and FAAS for determination of trace amount of Co(II) and Ni(II) ions in real samples.

A selective method for the preconcentration and separation of trace amounts of Co(II) and Ni(II) by column solid phase extraction has been developed. The method is based on the adsorption of metal ions as N-(5-methyl-2-hydroxyacetophenone)-N'-(2-hydroxyacetophenone) ethylene diamine (MHE) complex on synthesized graphene oxide. Computational modeling based on PM6 semi-empirical potential energy surface was utilized to investigate the interaction of metallic complexes with graphene oxide sheet.

Column solid phase extraction and flame atomic absorption spectrometric determination of manganese(II) and iron(III) ions in water, food and biological samples using 3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylic acid on synthesized graphene oxide.

A modified, selective, highly sensitive and accurate procedure for the determination of trace amounts of manganese and iron ions is established in the presented work. 3-(1-Methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylic acid (MPPC) and graphene oxide (GO) were used in a glass column as chelating reagent and as adsorbent respectively prior to their determination by flame atomic absorption spectrometry. The adsorption mechanism of titled metals complexes on GO was investigated by using computational chemistry approach based on PM6 semi-empirical potential energy surface (PES).