NO properties that affect its reaction with pristine and Pt-doped SnS: a gas sensor study.

Context: The reaction of NO with pristine and Pt-doped SnS surfaces is investigated theoretically and compared with the experiment. Transition state theory formalism for gas sensors is adopted to present NO gas sensing. The dissociation temperature at approximately 150 °C is found to be of great importance in NO reactions.

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.

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.

The reaction of pristine and Rh-doped SnO clusters with acetone: Application of Evans-Polanyi principle to transition state theory.

Context: Using transition state theory, acetone sensing by pristine and rhodium-doped tin dioxide is discussed. The Evans-Polanyi principle is modified from its original formulation commensurate with the Arrhenius equation to be more suitable for transition state theory. The new formalism for the activation energy replaces enthalpy with Gibbs free energy in the original Evans-Polanyi principle.

Effect of formaldehyde properties on SnO clusters gas sensitivity: A DFT study.

Formaldehyde (CHO) properties such as flash point and autoignition temperature have a great effect on the temperature range of sensitivity of sensors applied to detect CHO gas. Tin dioxide nanocrystal interaction with formaldehyde is investigated from room temperature to 500 °C using transition state and density functional theory. Gibbs free energy, enthalpy, and entropy of activation and reaction are evaluated as a function of temperature.

Chlorine gas reaction with ZnO wurtzoid nanocrystals as a function of temperature: a DFT study.

In the present work, we applied density functional theory and temperature-dependent Gibbs free energy calculations to wurtzoid structures to explain the sensitivity of ZnO nanocrystals towards chlorine molecules. In agreement with experimental findings, our results revealed that chlorine sensing under ambient conditions is feasible. Higher temperatures increased the sensitivity of ZnO nanocrystals towards chlorine gas molecules.