Temperature and humidity effects on the acetone gas sensing of pristine and Pd-doped WO clusters: A transition state theory study.

Context: The performance of pristine and Pd-doped WO acetone gas sensors is calculated theoretically and compared with available experimental results. Temperature, humidity, and acetone concentration variation are considered in the present work. Transition state theory calculates Gibbs free energy of transition, including its components enthalpy and entropy of transition or activation.

Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations.

Context: In this work, we explore the potential of 2D materials, particularly graphene and its derivatives, for eco-friendly electricity generation and air pollution reduction. Leveraging the significant surface area of graphene nanomaterials, the susceptibility of these graphene-based nanostructures to hazardous substances and their applicability in clean solar cell (SSC) devices were systematically investigated using density functional theory (DFT), as implemented within Gaussian 5.0 code.

Investigation of thermoelectric properties of cadmium selenide CdSe (n= 7, 11, 13) molecular junctions: a DFT study.

Context: The thermoelectric properties of cadmium selenide (CdSe) molecular junctions (n = 7, 11, 13) were investigated before and after adding hydrogen atoms. The effects of hydrogen passivation on the transmission and thermopower curves were analyzed. CdSe-diamantane (CdSe) and CdSe-tetramantane (CdSe) junctions exhibited the best thermoelectric performance due to their low surface reconstruction energy, which is attributed to the number of dangling and unsaturated bonds.

Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis.

Context: In the present work, we investigated the adsorption mechanism of natural sodium (Na), potassium (K), and lithium (Li) atoms and their respective ion on two nanostructures: boron-nitride nanotubes (BNNTs) and beryllium-oxide nanotubes (BeONTs). The main goal of this research is to calculate the gain voltage for Na, K, and Li ionic batteries. Density function theory (DFT) calculations indicated that the adsorption energy between Na + is higher than that of the other cations, and this is particularly clear in the BeONT.

Tuning thermoelectric properties of graphene/boron nitride heterostructures.

Using density functional theory combined with a Green's function scattering approach, we examine the thermoelectric properties of hetero-nanoribbons formed from alternating lengths of graphene and boron nitride. In such structures, the boron nitride acts as a tunnel barrier, which weakly couples states in the graphene, to form mini-bands. In un-doped nanoribbons, the mini bands are symmetrically positioned relative to the Fermi energy and do not enhance thermoelectric performance significantly.