Adaptive Peptide Molecule as the Promising Highly-Efficient Gas-Sensor Material: In Silico Study.

Gas sensors are currently employed in various applications in fields such as medicine, ecology, and food processing, and serve as monitoring tools for the protection of human health, safety, and quality of life. Herein, we discuss a promising direction in the research and development of gas sensors based on peptides-biomolecules with high selectivity and sensitivity to various gases. Thanks to the technique developed in this work, which uses a framework based on the density-functional tight-binding theory (DFTB), the most probable adsorption centers were identified and used to describe the interaction of some analyte molecules with peptides.

Two-Dimensional Films Based on Graphene/LiTiO and Carbon Nanotube/LiTiO Nanocomposites as a Prospective Material for Lithium-Ion Batteries: Insight from Ab Initio Modeling.

The combination of spinel LiTiO (LTO) with carbon nanostructures, such as graphene (G) and carbon nanotubes (CNTs), provides all of the required properties for modern chemical power sources such as Li-ion batteries (LIBs) and supercapacitors (SCs). G/LTO and CNT/LTO composites demonstrate a superior reversible capacity, cycling stability, and good rate performances. In this paper, an ab initio attempt to estimate the electronic and capacitive properties of such composites was made for the first time.

Quasi-2D SnO Thin Films for Gas Sensors: Chemoresistive Response and Temperature Effect on Adsorption of Analytes.

We performed in silico calculations of electrical conductivity of quasi-2D SnO thin films with a (110) surface-prospect material for sensitive element of gas sensors. Electronic structure, charge transfer and chemoresistive response of quasi-2D SnO thin films during adsorption of alcohol molecules (ethanol, methanol, isopropanol and butanol) and ketones (acetone, cyclopentanone and cyclohexanone) were calculated. It was found that the electrical conductivity of quasi-2D SnO thin films decreases within 4-15% during adsorption of analytes.