Two-dimensional (2D) materials have recently emerged as potential candidates for high-capacity lithium-ion batteries anode materials because of their compelling physicochemical and structural properties. In the present study, we use first-principles calculations to investigate the performance of 2D Mg2C as anode materials for Li, Na, K and Ca-ions batteries. The calculated average open-circuit voltage are 0.37, 0.50, 0.03 and 0.06 eV vs Li, Na, K, Ca. No significant structural deformations are observed on the 2D Mg2C upon the adsorption of Li, Na, K or Ca and the metallic characteristic of the 2D Mg2C is retained. The metallic behaviour of both pristine and adsorbed Mg2C ensures the desirable electric conductivity, implying the advantages of 2D Mg2C for batteries. The Na and K atoms show an extremely high diffusivity on the 2D Mg2C with a low energy barrier of 0.08 and 0.04 eV respectively, which is about an order of magnitude smaller than that of Li atom. For the Na and K atoms, the theoretical storage capacity can reach up to 1770 mAh g-1, nearly two times that of the Li atom of 885 mAh g-1. Our study suggests that the 2D Mg2C is a promising anode material which offers a fast ion diffusion and high storage capacity.
Acoustic rhinometry (AR) evaluates the geometry of the nasal cavity by measuring the minimum cross-sectional area (MCA) and nasal volume (V) by means of acoustic reflection. Understanding the normal and pathologic conditions of the internal nasal cavity using AR is important in the diagnosis of structural abnormalities in patients. The aim of this study was to investigate the normal range of AR parameters in healthy volunteers from three ethnic groups in Singapore: Chinese, Malay and Indian. We also attempted to evaluate the role of these measurements in the documentation of structural abnormalities in the nose. A total of 189 Singaporeans, aged > or = 18 years, were recruited from a nationwide survey study. They comprised 83 Chinese, 35 Malays and 71 Indians. Eighty-nine subjects had a rhinoscopically normal nose (Group 1), 77 had significant septal deviation (Group 2) and 23 had inferior turbinate hypertrophy (Group 3). AR was performed to measure the MCA at the anterior 1-5 cm from the nostril and the volume (V) between points at the nostril and 5 cm into the nose. A mean MCA (mMCA; equal to (L + R)/2) and a total volume (Vt; equal to L + R) were then calculated for each subject, where L and R refer to the measurements made for the left and right nostrils, respectively. The results showed that there was no statistically significant difference in mMCA (p = 0.80) and Vt (p = 0.60) among the three ethnic subgroups of Group 1. Statistically significant differences were found only between Groups 1 and 3 (p < 0.001 for both mMCA and Vt) and between Groups 2 and 3 (p = 0.001 for mMCA and p = 0.013 for Vt). Although there was no significant difference between Groups 1 and 2, significant differences in MCA (p = 0.001) and V (p = 0.040) were found between the narrower sides (smaller volume) and the wider sides in Group 2, indicating volume compensation between the nasal cavities. In conclusion, our study demonstrates that there is no significant difference in the normal range of AR measurements among Chinese, Malay and Indian ethnic groups. AR is able to determine the structural abnormality of the internal nasal cavity caused by septal deviation and inferior turbinate hypertrophy.
In this study, three different methods for high quality solid fuel production were tested and compared experimentally. Oil palm empty fruit bunches, mesocarp fibers, palm kernel shells and rubber seeds shells were treated using thermal (TC), hydrothermal (HTC) and vapothermal (VTC) carbonization. All thermochemical methods were accomplished by using a custom made batch-type reactor. Utilization of novel single reactor equipped with suspended internal container provided efficient operation since both steam generator and raw materials were placed inside the same reactor. Highest energy densification was achieved by VTC process followed by TC and HTC processes. The heating value enhancement in VTC and TC was achieved by the increase in fixed carbon content and reduction in volatile matter. The formation of the spherical components in HTC hydrochar which gave a sharp peak at 340 °C in the DTG curves was suggested as the reason that led to the increment in energy content.
Based on first-principles calculations, we propose a new two-dimensional (2D) van der Waals (vdW) heterostructure that can be used as a photocatalyst for water splitting. The heterostructure consists of vertically stacked 2D NbSe2H and graphene-like ZnO (g-ZnO). Depending on the stacking orders, we identified two configurations that have high binding energies with an energy band gap of >2.6 eV. These 2D systems form a type-II heterostructure which enables the separation of photoexcited electrons and holes. The presence of a strong electrostatic potential difference across the 2D NbSe2H and g-ZnO interface is expected to suppress the electron-hole recombination leading to an enhancement in the efficiency of the photocatalytic activity. Our study also shows that the 2D NbSe2H/g-ZnO vdW heterostructure has good thermodynamic properties for water splitting. Furthermore, the optical absorption of the 2D NbSe2H/g-ZnO vdW heterostructure extends into the visible light region. Our results suggest that the 2D NbSe2H/g-ZnO vdW heterostructure is a promising photocatalytic material for water splitting.
Using first-principles calculations, we carry out systematic studies on the electronic, magnetic and structural properties of halogenated β-phase antimonene. We consider two different levels of halogen adatom coverage i.e. Θ = 1/8 and Θ = 1/18. It is found that F, Cl and Br adatoms act as acceptors whereas the I adatom acts as a donor. For a high coverage of Θ = 1/8, halogenated β-phase antimonene exhibits metallic characteristics. With a lower coverage of Θ = 1/18, through the adsorption of F, Cl and Br the semiconducting unstrained antimonene becomes metallic. In contrast, I-adsorbed antimonene remains semiconducting but exhibits magnetic behavior. We further investigate the effects of bi-axial strain on the halogenated β-phase antimonene. It is found that bi-axial strain can only induce ferromagnetism on the halogenated antimonene at Θ = 1/18. However, the ferromagnetism is suppressed when the applied strain is high. We uncover that the emergence of strain-dependent magnetism is attributed to the presence of localized states in the bandgap resulting from collective effects of bi-axial strain and the adsorption of halogen atoms.
The electromechanical properties of monolayer 1-T NiTe2 under charge actuation were investigated using first-principles density functional theory (DFT) calculations. Monolayer 1-T NiTe2 in its pristine form has a work area density per cycle of up to 5.38 MJ m-3 nm upon charge injection and it can generate a strain and a stress of 1.51% and 0.96 N m-1, respectively. We found that defects in the form of vacancies can be exploited to modulate the electromechanical properties of this material. The presence of Ni-vacancies can further enhance the generated stress by 22.5%. On the other hand, with Te-vacancies, it is possible to improve the work area density per cycle by at least 145% and also to enhance the induced strain from 1.51% to 2.92%. The effect of charge polarity on the contraction and expansion of monolayer 1T-NiTe2 was investigated. Due to its excellent environmental stability and good electromechanical properties, monolayer NiTe2 is considered to be a promising electrode material for electroactive polymer (EAP) based actuators.
The search for high-performance catalysts to improve the catalytic activity for an oxygen reduction reaction (ORR) is crucial for developing a proton exchange membrane fuel cell. Using the first-principles method, we have performed computational screening on a series of transition metal (TM) atoms embedded in monolayer Nb2S2C to enhance the ORR activity. Through the scaling relationship and volcano plot, our results reveal that the introduction of a single Ni or Rh atom through substitutional doping into monolayer Nb2S2C yields promising ORR catalysts with low overpotentials of 0.52 and 0.42 V, respectively. These doped atoms remain intact on the monolayer Nb2S2C even at elevated temperatures. Importantly, the catalytic activity of the Nb2S2C doped with a TM atom can be effectively correlated with an intrinsic descriptor, which can be computed based on the number of d orbital electrons and the electronegativity of TM and O atoms.
In this work, we systematically studied the deposition, characterization, and crystal structure modeling of ScAlN thin film. Measurements of the piezoelectric device's relevant material properties, such as crystal structure, crystallographic orientation, and piezoelectric response, were performed to characterize the Sc0.29Al0.71N thin film grown using pulsed DC magnetron sputtering. Crystal structure modeling of the ScAlN thin film is proposed and validated, and the structure-property relations are discussed. The investigation results indicated that the sputtered thin film using seed layer technique had a good crystalline quality and a clear grain boundary. In addition, the effective piezoelectric coefficient d33 was up to 12.6 pC/N, and there was no wurtzite-to-rocksalt phase transition under high pressure. These good features demonstrated that the sputtered ScAlN is promising for application in high-coupling piezoelectric devices with high-pressure stability.