Gas sensing materials roadmap.

Gas sensor technology is widely utilized in various areas ranging from home security, environment and air pollution, to industrial production. It also hold great promise in non-invasive exhaled breath detection and an essential device in future internet of things. The past decade has witnessed giant advance in both fundamental research and industrial development of gas sensors, yet current efforts are being explored to achieve better selectivity, higher sensitivity and lower power consumption. The sensing layer in gas sensors have attracted dominant attention in the past research. In addition to the conventional metal oxide semiconductors, emerging nanocomposites and graphene-like two-dimensional materials also have drawn considerable research interest. This inspires us to organize this comprehensive 2020 gas sensing materials roadmap to discuss the current status, state-of-the-art progress, and present and future challenges in various materials that is potentially useful for gas sensors.

Bimodal self-assembly of granular spheres under vertical vibration.

As granular particles in a packing are athermal, their self-assembly has to be realized with the input of energy via walls. But different manners of energy input, e.g., through tapping or shearing walls, have not been discriminated previously. We address this problem in the self-assembly of identical granular spheres in prism-like containers subjected to one-dimensional (1D) vertical vibration by numerical simulations. The edge lengths or diameter of the containers are the integer multiples of the particle diameter. When energy is input with the vibration, the particles can self-assemble into mainly mixed FCC (face-centred-cubic) and HCP (hexagonal-close-packed) structures from the bottom wall and/or the side walls. According to different movements of the walls, the shear-induced and tap-induced self-assemblies are distinguished. These two self-assembly modes can emerge solely or simultaneously, with different but overlapping regions in the vibration amplitude and frequency phase diagram. The structures of the self-assembly from the two modes also present different features, suggesting different formation mechanisms. Moreover, it is found that the close-packed planes of the ordered clusters formed from different walls are often misaligned, leading to conflicts in the self-assembly of the whole system. These findings are helpful for both the understanding and controlling of the self-assembly of granular particles and other similar athermal and low-thermal systems.

Synthesis of TiO2-Reduced Graphene Oxide Nanocomposites Offering Highly Enhanced Photocatalytic Activity.

Photogenerated electron-hole recombination significantly restricts the catalytic efficiency of titanium dioxide (TiO2). Various approaches have been developed to overcome this problem, yet it remains challenging. Recently, graphene modification of TiO2 has been considered as an effective alternative to prevent electron-hole recombination and consequently enhance the photocatalytic performance of TiO2. This study reports an efficient but simple hydrothermal method utilizing titanium (IV) butoxide (TBT) and graphene oxide (GO) to prepare TiO2-reduced graphene oxide (RGO) nanocomposites under mild reaction conditions. This method possesses several advantageous features, including no requirement of high temperature for TiO2 crystallization and a one-step hydrothermal reaction for mild reduction of GO without a reducing agent, which consequently makes the production of TiO2-RGO nanocomposites possible in a green and an efficient synthetic route. Moreover, the as-synthesized nanocomposites were characterized by numerous advanced techniques (SEM, TEM, BET, XRD, XPS, and UV-vis spectroscopy). In particular, the photocatalytic activities of the synthesized TiO2-RGO nanocomposites were evaluated by degrading the organic molecules (methylene blue, MB), and it was found that the photocatalytic activity of TiO2-RGO nanocomposites is ~4.5 times higher compared to that of pure TiO2. These findings would be useful for designing reduced graphene oxide-metal oxide hybrids with desirable functionalities in various applications for energy storage devices and environmental remediation.

DEM simulation of the local ordering of tetrahedral granular matter.

The formation and growth of local order clusters in a tetrahedral granular assembly driven by 3D mechanical vibration were captured in DEM (discrete element method) dynamic simulation using a multi-sphere model. Two important kinds of clusters, dimer and wagon wheel structures, were observed based on which the growth behavior and mechanism of each local cluster with different orientations/structures were investigated. The results show that during vibration, dimer clusters are formed first and then most of them grow into linear trimers and tetramers. Wagon wheel clusters are also frequently observed that grow into hexamers and, further, octamer and nonamer local clusters. Coordination number (CN) evolution indicates that the decrease of local mean CN can be regarded as the signal for the formation of local clusters in the tetrahedral particle packing system. Nematic order metric analysis shows that although the two basic structures (dimer and wagon wheel structures) grow into complex local clusters during packing densification, these local clusters are randomly distributed in the tetrahedral particle packing system. Stress analysis indicates that the dimer-based local clusters are mostly formed in the compaction state of the tetrahedral particle packing system during the vibrated packing densification process. In comparison, the wagon wheel-based local clusters need much stronger interaction forces from tetrahedral particles during vibrated packing densification.

Self-assembly of granular spheres under one-dimensional vibration.

The self-assembly of uniform granular spheres is related to the fundamentals of granular matter such as the transitions of phases, order/disorder and jamming states. This paper presents a DEM (discrete element method) study of the continuous self-assembly of uniform granular spheres from random close packing (RCP) to partially and nearly fully ordered packings under one-dimensional (1D) sinusoidal vibration without other interventions. The effects of the vibration amplitude and frequency are investigated in a wide range. The structures of the packings are characterized in terms of packing fraction and other microscopic structural parameters, including the coordination number, bond-orientational orders, and, in particular, ordered clusters, by adaptive common neighbor analysis (a-CNA). It is shown that 1D vibrations can also lead to the self-assembly of uniform granular spheres with packing fractions exceeding the RCP limit, and FCC (face centered cubic) and HCP (hexagonal close packed) structures coexist in the self-assembled packings while their total fraction can reach nearly 100%. The structures of these packings can be better correlated with the vibration velocity amplitude rather than the commonly used vibration intensity. The dynamics of such self-assembly is also preliminarily analyzed. Our study not only presents the conditions for the self-assembly of uniform granular spheres under 1D vibration, but also characterizes the order-disorder transitions during the process, which can improve our understanding of the fundamentals of granular materials and jamming states.

Dynamic modelling on the confined crystallization of mono-sized cubic particles under mechanical vibration.

The dynamic crystallization of cubic granular particles under three-dimensional mechanical vibration is numerically investigated by the discrete element method. The effects of operational conditions (vibration, container shape and system size) and particle properties (gravity and friction) on the formation of crystals and defects are discussed. The results show that the formation and growth of clusters with face-to-face aligned cubic particles can be easily realized under vibrations. Especially, a single crystal with both translational and orientational ordering can be reproduced in a rectangular container under appropriate vibrations. It is also found that the gravitational effect is beneficial for the ordering of a packing; the ordering of frictional particles can be improved significantly with an enlarged gravitational acceleration. The flat walls of a rectangular container facilitate the formation of orderly layered structures. The curved walls of a cylindrical container contribute to the formation of ring-like structures, whereas they also cause distortions and defects in the packing centers. Finally, it is shown that the crystallization of inelastic particles is basically accomplished by the pursuit of a better mechanical stability of the system, with decreasing kinetic and potential energies.

Preparation of plasmonic porous Au@AgVO3 belt-like nanocomposites with enhanced visible light photocatalytic activity.

This study reports a visible light-driven plasmonic photocatalyst of Au deposited AgVO3 nanocomposites prepared by a hydrothermal method, and further in situ modification of Au nanoparticles by a reducing agent of NaHSO3 in an aqueous solution at room temperature. Various characterization techniques, such as SEM, TEM, XRD, EDS, XPS, and Brunauer-Emmett-Teller, were used to reveal the morphology, composition, and related properties. The results show that belt-like AgVO3 nanoparticles with a width of ∼100 nm were successfully synthesized, and Au nanoparticles with controlled sizes (5-20 nm) were well distributed on the surface of the nanobelts. The UV-vis absorption spectra indicate that the decoration of Au nanoparticles can modulate the optical properties of the nanocomposites, namely, red shift occurs with the increase of Au content. The photocatalytic activities were measured by monitoring the degradation of Rhodamine B (RhB) with the presence of photocatalysts under visible light irradiation. The photodegradation results show that AgVO3 nanobelts exhibit good visible light photocatalytic activities with a degradation efficiency of 98% in 50 min and a reaction rate constant of 0.025 min-1 towards 30 ppm RhB. With the modification of Au nanoparticles, photocatalytic activity basically increases with the molar ratio of Au to V. Among the Au@AgVO3 nanocomposites, the 3% (molar ratio) Au decorated AgVO3 nanobelts showed the highest photocatalytic activity, and the k (0.064 min-1) was almost two times higher than that of the pure AgVO3 nanobelts. This can be attributed to several factors including specific surface areas, optical properties, and the energy band structure of the composites under visible light illumination. These findings may be useful for the practical use of visible light-driven photocatalysts with enhanced photocatalytic efficiencies for environmental remediation.

Attenuation of pressure dips underneath piles of spherocylinders.

The discrete element method (DEM) was used to simulate the piling of rod-like (elongated sphero-cylindrical) particles, mainly focusing on the effect of particle shape on the structural and force properties of the piles. In this work, rod-like particles of different aspect ratios were discharged on a flat surface to form wedge-shaped piles. The surface properties of the piles were characterized in terms of angle of repose and stress at the bottom of the piles. The results showed that the rise of the angle of repose became slower with the increase of particle aspect ratio. The pressure dip underneath the piles reached the maximum when the particle aspect ratio was around 1.6, beyond which the pressure dip phenomenon became attenuated. Both the pressure dip and the shear stress dip were quantitatively examined. The structure and forces inside the piles were further analyzed to understand the change in pressure dip, indicating that "bridging" or "arching" structures within the piles were the cause of the pressure dip.

Hydrothermal Synthesis of Silver Vanadium Oxide (Ag0.35V2O5) Nanobelts for Sensing Amines.

A simple hydrothermal method for the synthesis of Ag0.35V2O5 nanobelts with the assistance of sodium dodecyl sulfate (SDS) is reported in this study. The experimental variables that may affect the nanoparticle structures were investigated. And several advanced techniques, such as TEM, HRTEM, X-ray diffraction (XRD), were used to characterize the morphology and composition of the as-prepared nanobelts. The mechanism of the formation and growth of Ag0.35V2O5 nanobelts was also investigated and discussed. The results show that SDS, as a weak reducing agent, plays a crucial role in the formation of Ag0.35V2O5. According to N2 sorption isothermals, the as-prepared Ag0.35V2O5 nanobelts are found to exhibit relative high surface area. The gas sensing performance of the Ag0.35V2O5 nanobelts towards organic amine was tested. It is found that the nanobelts show superior sensitivity of amine(s) to V2O5 particles, lower detection limit (5 ppm), and higher selectivity of amine versus ammonia at an optimized working temperature of ~260 °C. Moreover, the density functional theory (DFT) simulation was conducted to better understand the sensing mechanism. These findings may be useful in designing promising materials to detect amine gases for medical or food industrial applications.