Adsorption effects of acetone and acetonitrile on defected penta-PdSe2 nanoribbons: a DFT study.

Using DFT calculations, the structural and electronic properties of the ZZ7 p-PdSe2 nanoribbons (ZZ7) with the four kinds of vacancy defects, including ZZ7-VPd, ZZ7-VSe, ZZ7-VPd+Se, and ZZ7-V2Se are studied, in which their stability, diverse geometries, and altered electronic properties are determined through the formation energies, optimal structural parameters, electronic band structures, and DOSs. Specifically, the formation energies of all studied systems show significant negative values around -3.9 eV, evidencing their good thermal stability. The geometries of four defective structures exhibit different diversification, whereas only the ZZ7-V2Se structure possesses the highly enhanced feature, identified as the most effective substrate for the acetone and acetonitrile adsorption. On the electronic behaviors, the ZZ7 band structure displays the nonmagnetic metallic characteristics that become the ferromagnetic half-metallic band structures for the ZZ7-VPd and ZZ7-VSe and the ferromagnetic semi-metallic band structures for the ZZ7-VPd+Se and ZZ7-V2Se. For adsorption of the acetone and acetonitrile on the ZZ7-V2Se structure, the energetic stability, adsorption sites, adsorption distances, charge transfers, and electronic characteristics of the adsorbed systems are determined by the adsorption energies, optimal adsorption sites, adsorption distances, Mulliken populations, and DOSs. The adsorption energies of the acetone- and acetonitrile-adsorbed ZZ7-V2Se systems display significant values at -1.2 eV and -0.86 eV at the preferable sites of 8 and 11, respectively, indicating their great adsorption ability. The adsorption mechanism of the acetone- and acetonitrile-adsorbed systems belongs to the physisorption owing to absence of chemical bonds, in which the bond lengths of the ZZ7-V2Se substrate show a very small deviation. Under the acetone and acetonitrile adsorptions, the ferromagnetic semi-metallic DOSs of the ZZ7-V2Se become the ferromagnetic half-metallic DOSs for the ZZ7-V2Se-acetone-8 and the ferromagnetic semiconducting DOSs for the ZZ7-V2Se-acetonitrile-11. Our systematic results can provide a complete understanding of the acetone- and acetonitrile adsorptions on the potential ZZ7-V2Se structure, which is very useful for nanosensor application.

Evaluation of CMIP6 GCMs for simulations of temperature over Thailand and nearby areas in the early 21st century.

This study evaluates the performance of 13 global climate models (GCMs) from the Coupled Model Intercomparison Project Phase 6 (CMIP6) for simulating the temperature over Thailand during 2000-2014, for land-only, sea-only, and both land and sea. Both observation and reanalysis datasets are employed to compare with the GCMs, evaluated by five performance metrics including mean annual temperature, mean bias errors, mean seasonal cycle amplitude, correlation coefficient, and root mean square error. GCMs are ranked by relative error of all performance metrics. Results show that the temperatures from most GCM simulations are below the mean reference data (i.e., average of ground-based and reanalysis datasets), with north to south gradient in the range from 19 °C to 33 °C. In addition, all the GCM biases range from -0.07 °C to 2.78 °C and show severity of the temperature changes in spatial pattern ranging from -5 °C to 15 °C. The correlations of most GCMs range from 0.70 to 0.95, while the magnitudes of error are less than 2 °C. Study cases point out that the 13-MODEL ENSEMBLE, CESM2, and CNRM-CM6-1 perform better than the other models in simulating the temperature over Thailand for land-only and sea-only, and both land and sea cases, respectively, while MIROC6 performs the worst for all study cases in this study area. From the designed methodology, CNRM-CM6-1 has the best performance and is the most appropriate choice to simulate the temperature for the overall Thailand area.