查看更多>>摘要：Adsorption is one of the most effective methods to control the concentration of VOCs pollution. In this work, the hierarchical USY zeolites with size-controlled mesopores are obtained via NH4HF2-etching and surfactanttemplating process. It is found that the non-framework aluminum inside USY is effectively removed by NH4HF2-etching, and the irregular mesopores inside NH4HF2-etched USY are transformed into small-sized mesopores with a size of-4 nm after subsequent surfactant-templating treatment. The formation mechanism of the small mesopores with controllable pore size is elucidated, and the adsorption properties of NH4HF2-etched USY-s for different VOCs molecules are demonstrated.
Nazir, SadiaNoor, N. A.Manzoor, MumtazDahshan, A....
7页
查看更多>>摘要：We exhibit the investigation of structural, optical, thermoelectric, and electronic properties of A(2)LiInBr(6) (A = Rb, Cs) by applying density functional theory. The calculated bandgap of cubics structure using modified Becke and Johnson (mBJ) potential indicates that the bandgap reduces by replacing cations Rb to Cs. The calculated values appear in the visible energy range. Further, investigation of optical characteristics suggest that they might be used in solar cells. In addition, promising thermoelectric applications demand the small bandgap, which results from a high figure of merit for A2LiInBr6. The computed small bandgap, high optical absorption, and maximum values of the figure of merit (ZT) stipulate Cs2LiInBr6 applicable for solar absorbing cells and energy conversion applications.
查看更多>>摘要：Aiming at the problem of adsorption of Ru2O4 due to the intrinsic monolayer MoS2 nanomaterials, the method of substituting Fe, Ni, Co, and Cu atoms to dope sulfur atoms on the surface of the material is used to improve the inherent defect of no dangling bonds on the surface of the material. Through the calculation of the formation energy and electronic structure of the substrate, the improvement of the conductivity of the material was found and the operability of the doping treatment experiment was confirmed. The results of the adsorption calculation of gas molecules on its surface show that the gas sensing performance of the material has been greatly improved, especially for Ru2O4 molecules, the adsorption energy reaches-3.05 eV, the electron transfer increases to 0.22 e, and the adsorption length decreases to 2.4 angstrom, which proves that the material has good selectivity to Ru2O4.
查看更多>>摘要：Reaction mechanism and anharmonicity involving in NOx were researched, in which included decomposition (NOx), isomerization (N2O3 and N2O4) and bimolecular reactions (NOx + H2O). Specially, high-pressure limiting and pressure-dependent rate constant were respectively calculated by TS and RRKM-ME theory. And, high-pressure limiting data were in well agreement with corresponding calculating results via two kinds of validation. Moreover, N2O3 and N2O4 were not steady, and products of N2O3 or N2O4 with H2O were not steadier than that of N2O5. Therefore, N2O5 was the key specie for NOx to be absorbed by H2O. Furthermore, anharmonic effect was prominent and shouldn't be overlooked.
查看更多>>摘要：TiO2/Zn0.5Cd0.5S composites were prepared by co-precipitation-hydrothermal method.The two substances come together to form a heterojunction structure. After recombination, the band gap decreases, the response range to visible light becomes larger, the recombination efficiency of electron-hole pair becomes lower, and the electron transfer rate becomes faster. In the photocatalytic process, 90%-TiO2/Zn0.5Cd0.5S photocatalyst has the best effect, the decolorization rate reaches 94.2% at 240 min, and the reaction rate constant is 0.0142 min-1, respectively 2.1 times for TiO2/Zn0.5Cd0.5S and 5.2 times that of TiO2, and the active group is O2-. during the degradation process.
查看更多>>摘要：New adsorbent based on polyaniline with chitosan were utilized for removal of Acetaminophen (AAP). The structure of these materials was studied by surface area, XPS, TPD, XRD, FTIR, TGA and SEM analysis. The higher adsorption rate of 385.25 mg.g(-1) for PANI@CS was obtained at contact time of 360 min and pH 7.0. Obtained results showed that removal of AAP was best fit by the pseudo-second-order and Langmuir adsorption models. Thermodynamic parameters of adsorption process of AAP showed the endothermic and spontaneous processes. Moreover, when reused, the hybrid adsorbent remains at around 69% of their original capacities after five adsorption cycles.
查看更多>>摘要：Quantum mechanical closed coupling scattering calculations are carried out at temperatures ranging from 10(-8) K to 100 K for studying rotational transitions of C-2 due to collisions with He-3 and He-4 employing our new C-2-He potential energy surface computed at the CCSD(T)-F12b/aug-cc-pVQZ level of theory. Among the isotopes of He, the heavier He-4 isotope has larger value of rotational quenching cross section than 3He isotope. Wigner's threshold law holds below 10(-1) cm(-1). Quenching rate coefficients suggest that C-2 can be cooled with He-4 buffer gas. The dominance of He-4 on C-2 molecule is further addressed by calculating the predissociation lifetime of C-2.
查看更多>>摘要：We address the long standing issue of the dominant excitation of the triplet 2p(4)(3P)3s(2) state in the scattering of Neon projectiles from Magnesium, Aluminum and Silicon surfaces, which is not predicted by the Fano-Lichten Molecular orbital promotion model. We measured autoionization spectra from the triplet and the singlet states of Neon excited at Al and Mg surfaces. The measurements show that the triplet excited state is produced locally at the collision site, supporting the physical picture of an Auger rearrangement converting the singlet state into the triplet while the colliding atoms are still coupled in the quasi-molecular system.
查看更多>>摘要：Herein, we prepared a multi-walled carbon nanotube (MWCNT) paper by filtration, and tested its gas-sensing ability toward polar and non-polar organic solvents by comparing the magnitude of the adsorption sensitivity, response time, and reproducibility. The adsorption of non-polar organic solvents showed multilayered behavior; we presume that a stable adsorption layer is prevented from being formed owing to the measurement temperature used being higher than the critical gas temperature.
Puneeth, V.Anandika, RajeevManjunatha, S.Khan, M. Ijaz...
2页
查看更多>>摘要：A few typographical errors have been identified in our paper titled "Implementation of modified Buongiorno's model for the investigation of chemically reacting rGO ?Fe3O4 ? TiO2 ?H2O ternary nanofluid jet flow in the presence of bio-active mixers ". This corrigendum addresses those errors however, these errors have no impact on the obtained results.
NSTL
Elsevier