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Electrode materials with appropriate mechanical, electronic and structural attributes are prerequisites for next generation renewable energy technology. An essential stage in development of batteries to achieve superior performance is selecting an appropriate anode material. In this research, application of B3S monolayer for anode materials has been investigated employing first-principles-based DFT. For B3S monolayer, as an anode material, it is anticipated to have high performance with a low sodium diffusion barrier (Ea < 0.45 eV), low open-circuit voltage (OCV∼0.12 V), and high storage capacity (1855 mA h g−1). In addition, metallicity of B3S monolayer has been maintained at the end of Na adsorption, which reveals a favorable battery operating cycle and electrical conductivity. Our findings elucidate that these outstanding attributes cause B3S monolayer to be an attractive option for anode materials in sodium-ion batteries (NIBs). [ABSTRACT FROM AUTHOR]

[Display omitted] • Investigating Mg storage mechanism and properties of BeP 2 was calculated. • Mg has low diffusion barrier and high capacity on BeP 2 surface. • The interface electronic behavior of BeP 2 enhance the adsorption of Mg. Nowadays, as a practical approach to enhancing energy density of a metal ion battery, discovering efficient electrode materials is the foremost option. At the beginning and end of metal adsorption, BeP 2 is inherently metallic and delivers favorable electrical conductivity. According to first-principles computations, BeP 2 can be considered potentially suitable electrode materials for Mg-ion battery. Notably, fully magnesium phase Mg 2 BeP 2 for BeP 2 offers a great theoretical capacity (578.35 mAh g−1) accompanied by single layer of Mg ions, which outperforms numerous formerly reported two-dimensional options. In the interim, it has been discovered that diffusion barrier and open-circuit voltage of BeP 2 , subsequent to complete adsorption of metal ions, exhibited an unexpectedly diminished value of 0.21 V. Contemporary research findings can facilitate discovery of innovative electrode materials of BeP 2 classification catering to needs of metal ion batteries. It can be concluded that BeP 2 -based composites are promising anchor materials for advanced Mg-ion batteries. [ABSTRACT FROM AUTHOR]

In this project, the possibility of drug delivery application of three anti- Multiple sclerosis (MS) agents (containing diroximel fumarate (DXF), dimethyl fumarate (DMF), and mono methyl fumarate (MMF)) by using some heteroatom decorated graphitic carbonitride (g-C 3 N 4) (as nano-sized carriers) have been systematically investigated. The results of the study have indicated that As-g-C 3 N 4 QD is not a suitable candidate for drug delivery (at least in the cases of DMF, and DXF drugs); while, it would be an accurate semiconductor sensor for selective detection of each mentioned agents. Also, the use of the P -doped as well as pristine g-C 3 N 4 QD could lead to weak electronic signals with relatively same values (in electronvolts). It means that P -g-C 3 N 4 , and g-C 3 N 4 QDs are not good sensors for detection of each of the three considered drugs. However, those two sorbents would be suitable carriers for delivering of all three mentioned pharmaceuticals. [Display omitted] • The results of the work showed that the pristine and the P -doped-g-C 3 N 4 QDs could be used as suitable vehicles for delivery of all three considered MS drugs; while, the As-g-C 3 N 4 QD could not be applied as a control released carrier at least for those mentioned drugs. • The frontier molecular orbital (FMO) studies showed that among all the three considered QDs, only the As-g-C 3 N 4 QD could be applied as a selective semiconductor sensor for detection of all three MS drugs. [ABSTRACT FROM AUTHOR]