The water–gas shift reaction over CeO2/CuO: Operando SSITKA–DRIFTS–mass spectrometry study of low temperature mechanism

An inverse CeO₂/CuO catalyst has been investigated by operando steady-state isotopic transient kinetic analysis (SSITKA) in combination with diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) under 3% CO + 3% H₂O reactant mixture at 473 K with the aim of determining intermediates involved in the water–gas shift reaction at relatively low temperatures. Among the various species detected in the infrared spectra which may be involved in the reaction, i.e. formates, copper carbonyls and carbonates, a particular type of carbonate species is identified as a reaction intermediate on the basis of detailed analysis of the spectra during isotopic exchange in comparison with the change in the corresponding isotopically labelled CO₂ product.     

First-principles predictions of potential hydrogen storage materials: Novel sandwich-type ethylene dimetallocene complexes

The hydrogen storage capacities of a sandwich-type ethylene dimetallocene complex (Cp₂Ti₂C₂H₄) are studied using first-principles calculations. It is found that the TiC₂H₄Ti molecule can intercalate into the two cyclopentadienyl (Cp) rings and form a stable sandwich-type complex. Each Ti atom can adsorb a maximum of three H₂ molecules, which corresponds to a gravimetric storage capacity of 4.73 wt%. This hydrogen storage capacity is close to the 2015 target of 5.5% set by the US Department of Energy (DOE) in 2009. Furthermore, the Cp₂Ti₂C₂H₄ molecule proposed in this paper is favorable for both adsorption and desorption of hydrogen molecules at room temperature and ambient pressure because its average binding energy of 0.34 eV/H₂.     

Techno-economic evaluation of strategies based on two steps organosolv pretreatment and enzymatic hydrolysis of sugarcane bagasse for ethanol production

Several strategies based on a two steps organosolv pretreatment followed by enzymatic hydrolysis of sugarcane bagasse (SCB) were evaluated with the objective of selecting operational conditions suitable to promote an efficient and low cost production of ethanol. Initially, the influence of six variables used for the organosolv pretreatment was studied. The variables included the time of the first organosolv pretreatment step, the use of 45% ethanol as pulping solution, solid-to-liquid ratio of the ethanol solution used during the first pretreatment step, time of second organosolv pretreatment, concentration of ethanol and concentration of NaOH solution used in the second pretreatment step. Further assays of enzymatic hydrolysis were carried out to promote additional reduction in the costs of the process and improve the results of cellulose conversion to glucose. Eliminating the milling step of the pretreated SCB, using a commercial tensoactive (composed of esters and several surfactants), and recycling 50% of the slurry obtained during the second step of organosolv pretreatment as reaction medium proved to be feasible for use during the enzymatic hydrolysis. Fermentation of the glucose medium produced under the selected pretreatment conditions to ethanol by Saccharomyces cerevisiae occurred with 81% efficiency and a cost of 102.88 $/hL of ethanol.     

CO oxidation catalyzed by silicon carbide (SiC) monolayer: A theoretical study

Developing metal−free catalysts for CO oxidation has been a key scientific issue in solving the growing environmental problems caused by CO emission. In this work, the potential of the silicon carbide (SiC) monolayer as a metal−free catalyst for CO oxidation was systematically explored by means of density functional theory (DFT) computations. Our results revealed that CO oxidation reaction can easily proceed on SiC nanosheet, and a three-step mechanism was proposed: (1) the coadsorption of CO and O₂ molecules, followed by (2) the formation of the first CO₂ molecule, and (3) the recovery of catalyst by a second CO molecule. The last step is the rate−determining one of the whole catalytic reaction with the highest barrier of 0.65 eV. Remarkably, larger curvature is found to have a negative effect on the catalytic performance of SiC nanosheet for CO oxidation. Therefore, our results suggested that flat SiC monolayer is a promising metal-free catalyst for CO oxidation.     

Tuning color-correlated temperature and color rendering index of phosphorescent white polymer light-emitting diodes: Towards healthy solid-state lighting

We report on efficient solution-processed phosphorescent white polymer light-emitting diodes (WPLEDs) with tunable color-correlated temperature (CCT) and color rendering index (CRI), through rationally controlling the composition of the emission layer (EML) based on a near-infrared (NIR)-emitting dinuclear cyclometalated platinum (II) complex bridged with NˆS anionic ligand, named (niq)₂Pt₂(μ-C₈PhOXT)₂ (Pt-1, in which PhOXT is 5-(phenyl-1,3,4-oxadiazole)-2-thiol, niq is 1-naphthylisoquinolinato), a sky-blue emitter iridium (III) bis[(4,6-di-fluorophenyl)-pyridinato-N,C2] (picolinate) (FIrpic), and a yellow emitter bis[2-(thieno[3,2-c]pyridin-4-yl)phenyl]iridium(III)(acetylacetonato) (PO-01). One of the best three-color WPLEDs shows a CCT of 3246 K as well as an excellent high CRI of 87, which are greatly beneficial in reducing deep-blue light damage and simultaneously meet the requirement for good color reproduction. Meanwhile, the relevant WPLED also achieves a maximum current efficiency of 12.1 cd/A, corresponding to an external quantum efficiency of 10.6%. This work presents an effective approach through rational combination of sky-blue, yellow, and NIR emitters towards high-performance solution-processable WPLEDs with a physiologically-friendly CCT and a high CRI.     

Detection of the residues of nineteen pesticides in fresh vegetable samples using gas chromatography–mass spectrometry

In this study, we investigated the presence of 19 different agricultural pesticides in 210 samples of eight types of domestic vegetables collected from several vegetable-growing regions in Bangladesh. A multiresidue method was developed to detect the pesticide levels in the collected samples using gas chromatography with mass spectrophotometry (GC–MS). Pesticide residues were detected in 51.30% of the total samples, and among the positive samples, 38.89% contained levels above the maximum residue levels (MRLs). The most frequently detected pesticides were chlorpyrifos (34) followed by carbofuran (17), diazinon (16), carbaryl (14), malathion (11), endosulfan (8), cypermethrin (7) and dimethoate (6). Some (10.47%) of the samples contained multiple residues. It is concluded that the continuous monitoring and strict regulation of pesticide use on food crops, especially vegetables, are necessary.     

On structural model of AB5-type multi-element hydrogen storage alloy

The present study is focused on the development of a structural model for multi−element AB₅−type alloy which can correlate the hydrogenation characteristics with structural parameters. At present no such model is available, which can predict the trend of hydrogenation properties like hydrogen storage capacity, heat of formation and plateau pressure of multi−element hydrogen storage material. It is done by trial and error method. In present investigation efforts are made to correlate atomic radius of substituted elements with heat of formation of hydride, plateau pressure and hydrogen storage capacity by calculating equivalent radius of B (r_B*) in multi−element composition, contraction in A−B bond, radius of voids and ratio of r_A with r_B*. The heat of formation decreases and hydride stability increases with increasing value of r_B* and contraction in A−B bond. While hydrogen storage capacity decreases with increasing value of r_B* and contraction in A−B bond. Based on this, correlation between thermodynamic and structural properties has been established and structural model has been developed.     

Highly efficient solution-processed small-molecule white organic light-emitting diodes

Solution-processed small-molecule white organic light-emitting diodes (WOLEDs) were fabricated with a co-host of hole-transporter 4,4′,4″-Tris(carbazol-9-yl)triphenylamine (TCTA) and electron-transporter 2,7-Bis(diphenylphosphoryl)-9,9'-spirobifluorene (SPPO13). By doping 15 wt% FIrpic or F₃Irpic and 0.5 wt% Ir(MDQ)₂(acac) in to the TCTA/SPPO13 host, highly efficient white OLEDs have been achieved which exhibit nearly identical emission spectra at different luminance. The F₃Irpic and Ir(MDQ)₂(acac)-based WOLED shows maximum efficiencies of 40.9 cd/A, 36.7 lm/W and 16.9%, and even high efficiencies of 30.1 cd/A and 12.3% at the practical luminance of 1000 cd/m², which are among the highest efficiencies of the solution-processed small-molecule WOLEDs. These results demonstrate a convenient way to realize solution-processed WOLEDs with high efficiency and high spectral stability through full small-molecule materials system.     

Enabled/disabled predicate encryption in clouds

Predicate encryption is a cryptographic primitive that provides fine-grained control over access to encrypted data. It is often used for encrypted data search in a cloud storage environment. In this paper, we propose an enabled/disabled predicate encryption scheme, which is the first work that provides timed-release services and data self-destruction (they correspond to the terms “enabled” and “disabled,” respectively). Owing to these properties, the sender can set the readable/unreadable time of the files to be sent to the receiver. The receiver can read the sent file only after the readable time. After the unreadable time, the structure of the file will be destroyed and the file will become unreadable. Furthermore, for practical usage purposes, the extended scheme, which is based on the proposed scheme, provides not only timed-release services and data self-destruction but also long message encryption and undecryptable search. In the extended scheme, the length of encrypted messages does not depend on the order of the group. Moreover, the cloud server can obtain only the matched ciphertexts after the search.     

Mass spectrometry-based electric nose system for assessing rice quality during storage at different temperatures

A mass spectrometry-based electronic nose (MS e-nose) was used to measure changes in rice quality during storage at different storage conditions. Rice was stored for 4 months at four different temperatures (0 °C, 20 °C, 30 °C, and 40 °C) and tested for fat acidity, sensory characteristics, and flavor pattern analysis using the MS e-nose. When the rice was stored for long durations at higher temperatures, fat acidity increased and sensory quality was low. Flavor volatile profiles of the rice determined by MS e-nose revealed a tendency for the results to separate into three groups (months 1 + 2, 3, and 4). Volatile profile changes in rice during storage depended on the storage time, regardless of storage temperature. It is likely that the fat acidity and sensory evaluation results, which were related, could be distinguished by their volatile-producing metabolic activities. Accordingly, MS e-nose system was successfully used to screen and qualitatively evaluate stored rice.