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  • Strong Daugherty posted an update 8 days ago

    Searching for high-activity, stable and low-cost catalysts toward oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) are of significant importance to the development of renewable energy technologies. By using the computational screening method based on the density functional theory (DFT), we have systematically studied a wide range of transition metal (TM) atoms doped a defective BC3 monolayer (B atom vacancy VB and C atom vacancy VC), denoted as TM@VB and TM@VC (TM = Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ir and Pt), as efficient single atom catalysts for OER and ORR. The calculated results show that all the considered TM atoms can tightly bind with the defective BC3 monolayers to prevent the atomically dispersed atoms from clustering. The interaction strength between intermediates (HO*, O* and HOO*) and catalyst govern the catalytic activities of OER and ORR, which has a direct correlation with the d-band center (εd) of the TM active site that can be tuned by adjusting TM atoms with various d elecuideline to screen the metal active site for catalyst designation.We introduce a phase change material (PCM) based metal-dielectric-metal (MDM) cavity of gold (Au)-antimony trisulfide (Sb2S3)-Au as a hot electron photodetector (HEPD). Sb2S3 shows significant contrast in the bandgap (Eg) upon phase transition from the crystalline (Cry) (Eg = 2.01 eV) to the amorphous (Amp) (Eg = 1.72 eV) phase and forms the lowest Schottky barrier with Au in its Amp phase compared to conventional semiconductors such as Si, MoS2, and TiO2. Abemaciclib The proposed HEPD is tunable for absorption and responsivity in the spectral range of 720 nm less then λ less then 1250 nm for the Cry phase and 604 nm less then λ less then 3542 nm for the Amp phase. The single resonance cavity and thus the sensitivity of the designed HEPD device can be changed to the double resonance cavity via the Cry to Amp phase transition. The maximum predicted responsivities for the single and double cavities are 20 and 24 mA W-1, respectively, at 950 nm and 1050 nm wavelengths which is the highest among all previously proposed planar HEPD devices. An anti-symmetric resonance mode at a higher wavelength is observed in the double cavity with 100% absorption. Owing to a high index of Sb2S3, an ultrathin ∼40 nm (∼λ/15) MDM cavity supports a critical light coupling to achieve high-efficiency HEPDs. Furthermore, a reversible and ultrafast (∼70 ns) Cry to Amp phase transition of Sb2S3 makes it suitable for many tunable photonics applications ranging from the visible to near-infrared region. Finally, we have introduced a novel scheme to switch between the single and double cavity by exploiting a semiconductor to metal phase transition in a PCM called VO2. The integration of VO2 as a coupling medium in the double cavity has increased the responsivity up to 50% upon phase transition to the metal phase. The proposed design can be used in optical filters, optical switches, ultrathin broad or narrow band solar absorbers, and other energy applications such as water splitting.Native rice starch is a source of slowly digestible starch in e.g. low-moisture baked products, while the molecular and lamellar/crystalline structure giving rise to this low-digestibility property is still largely unknown. In this study, the in vitro digestion kinetics of 11 rice starches with a wide range of amylose content were investigated. Applying the logarithm of slope (LOS) plot to the starch digestograms suggested that only a single first-order kinetics phase existed. More importantly, results for the first time showed that rice starches with shorter amylopectin short chains (DP 10-26) had more perfectly aligned crystalline lamellae and much slower digestion rates than the other starches. Interestingly, no correlations were found between the starch lamellar thicknesses with its digestion rate. It suggests that lamellar perfection plays a dominant role in the determination of native starch digestibility. Furthermore, starches with relatively shorter amylose short and medium chains showed a significantly higher amount of V-type amylose-lipid complex, and smaller maximum digestion extent. These results could help the rice industry develop a new generation of rice products with slower starch digestion rate and more desirable nutritional values.The present work investigates the less explored thermoelectric properties of the n-type GaN semiconductor by combining both experimental and computational tools. The Seebeck coefficients of GaN epitaxial thin films were experimentally measured in the wide temperature range from 77 K to 650 K in steps of ∼10 K covering both low and high-temperature regimes as a function of the carrier concentration (2 × 1016, 2 × 1017, 4 × 1017 and 8 × 1017 cm-3). The measured Seebeck coefficient at room temperature was found to be highest (-374 μV K-1) at the lowest concentration of 4 × 1016 cm-3, and decreases in magnitude monotonically (-327.6 μV K-1, -295 μV K-1, -246 μV K-1 for 2 × 1017, 4 × 1017, 8 × 1017 cm-3, respectively) as the sample carrier concentration increases. The Seebeck coefficient remains negative in the entire temperature range under study indicating that electrons are the dominant carriers. To understand the temperature-dependent behaviour, we also carried out the electronic structure and transport coefficient calculations using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential and semiclassical Boltzmann transport theory implemented in WIEN2k and BoltzTraP code, respectively. The experimentally observed carrier concentrations were used in the calculations. The estimated results obtained under constant relaxation time approximations provide a very good agreement between the theoretical and experimental data of Seebeck coefficients in the temperature range from 260 to 625 K.The photochemical [2+2] cycloaddition of 3,5-bis-(2-(pyridin-4-yl)vinyl)pyridine (bpvp) in the flexible Cd-based metal-alkene frameworks produced different isomeric photoproducts depending on the auxiliary and guest molecules. The bulkiness of the guest molecules influenced the conformation of the ligand, and thus the outcome of the cycloaddition reaction.

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