Bacterial community structure in geothermal springs on the northern edge of Qinghai-Tibet plateau.

Introduction: In order to reveal the composition of the subsurface hydrothermal bacterial community in the zones of magmatic tectonics and their response to heat storage environments. Methods: In this study, we performed hydrochemical analysis and regional sequencing of the 16S rRNA microbial V4-V5 region in 7 Pleistocene and Lower Neogene hot water samples from the Gonghe basin. Results: Two geothermal hot spring reservoirs in the study area were found to be alkaline reducing environments with a mean temperature of 24.83°C and 69.28°C, respectively, and the major type of hydrochemistry was SO4-Cl·Na. The composition and structure of microorganisms in both types of geologic thermal storage were primarily controlled by temperature, reducing environment intensity, and hydrogeochemical processes. Only 195 ASVs were shared across different temperature environments, and the dominant bacterial genera in recent samples from temperate hot springs were Thermus and Hydrogenobacter, with both genera being typical of thermophiles. The correlation analysis showed that the overall level of relative abundance of the subsurface hot spring relied on a high temperature and a slightly alkaline reducing environment. Nearly all of the top 4 species in the abundance level (53.99% of total abundance) were positively correlated with temperature and pH, whereas they were negatively correlated with ORP (oxidation-reduction potential), nitrate, and bromine ions. Discussion: In general, the composition of bacteria in the groundwater in the study area was sensitive to the response of the thermal storage environment and also showed a relationship with geochemical processes, such as gypsum dissolution, mineral oxidation, etc.

Charge Transfer Gap Tuning via Structural Distortion in Monolayer 1T-NbSe2.

The Mott state in 1T-TaS2 is predicted to host quantum spin liquids (QSLs). However, its insulating mechanism is controversial due to complications from interlayer coupling. Here, we study the charge transfer state in monolayer 1T-NbSe2, an electronic analogue to TaS2 exempt from interlayer coupling, using spectroscopic imaging scanning tunneling microscopy and first-principles calculations. Monolayer NbSe2 surprisingly displays two types of star of David (SD) motifs with different charge transfer gap sizes, which are interconvertible via temperature variation. In addition, bilayer 1T-NbSe2 shows a Mott collapse by interlayer coupling. Our calculation unveils that the two types of SDs possess distinct structural distortions, altering the effective Coulomb energies of the central Nb orbital. Our calculation suggests that the charge transfer gap, the same parameter for determining the QSL regime, is tunable with strain. This finding offers a general strategy for manipulating the charge transfer state in related systems, which may be tuned into the potential QSL regime.

Graphether: a reversible and high-capacity anode material for sodium-ion batteries with ultrafast directional Na-ion diffusion.

Sodium-ion batteries (SIBs) have been attracting great attention as the most promising alternative to lithium-ion batteries (LIBs) for large-scale energy storage. However, the absence of suitable anode materials is the main bottleneck for the commercial application of SIBs. Herein, the adsorption and diffusion behaviors of Na on graphether are predicted by first-principles density functional calculations. Our results show that Na atoms can be adsorbed on graphether forming a uniform and stable coverage on both sides. Even at low intercalated Na concentrations, the semiconducting graphether can be changed to a metallic state, ensuring good electrical conductivity. Due to the structural anisotropy of graphether, the Na+ ions show a remarkable one-dimensional diffusion with an ultralow energy barrier of 0.04 eV, suggesting ultrafast charge/discharge characteristics. The graphether monolayer has a high theoretical specific capacity of 670 mA h g-1, which is much higher than commercial graphite anode materials. Furthermore, the average voltage is 1.58 V, comparable with that of commercial TiO2 anode materials for LIBs (1.5 V). During the charge/discharge process, graphether could mostly preserve the structural integrity upon the adsorption of Na even at the maximum concentration, suggesting its good reversibility. All these results show that graphether is a promising anode material for high-performance SIBs.

Theoretical prediction of silicether: a two-dimensional hyperconjugated disilicon monoxide nanosheet.

The gapless feature and air instability greatly hinder the applications of silicene in nanoelectronics. We theoretically design an oxidized derivative of silicene (named silicether) assembled by disilyl ether molecules. Silicether has an indirect band gap of 1.89 eV with a photoresponse in the ultraviolet-visible region. In addition to excellent thermodynamic stability, it is inert towards oxygen molecules. The material shows the hyperconjugation effect, leading to high performances of in-plane stiffness (107.8 N m-1) and electron mobility (6.4 × 103 cm2 V-1 s-1). Moreover, the uniaxial tensile strain can trigger an indirect-direct-indirect band gap transition. We identify Ag(100) as a potential substrate for the adsorption and dehydrogenation of disilyl ether. The moderate reaction barriers of dehydrogenation may provide a good possibility of bottom-up growth of silicether. All these outstanding properties make silicether a promising candidate for silicon-based nanoelectronic devices.

Graphether: a two-dimensional oxocarbon as a direct wide-band-gap semiconductor with high mechanical and electrical performances.

Although many graphene derivatives have sizable band gaps, their electrical or mechanical properties are significantly degraded due to the low degree of π-conjugation. Besides the π-π conjugation, there exist hyperconjugative interactions arising from the delocalization of σ electrons. Inspired by the structural characteristics of a hyperconjugated molecule, dimethyl ether, we design a two-dimensional oxocarbon (named graphether) by the assembly of dimethyl ether molecules. Our first-principles calculations reveal the following findings: (1) monolayer graphether possesses excellent dynamic and thermal stabilities as demonstrated by its favourable cohesive energy, the absence of soft phonon modes, and high melting point. (2) It has a direct wide-band-gap energy of 2.39 eV, indicating its potential applications in ultraviolet optoelectronic devices. Interestingly, the direct band gap feature is rather robust against the external strains (-10% to 10%) and stacking configurations. (3) Due to the hyperconjugative effect, graphether has the high intrinsic electron mobility. More importantly, its in-plane stiffness (459.8 N m-1) is even larger than that of graphene. (4) The Pt(100) surface exhibits high catalytic activity for the dehydrogenation of dimethyl ether. The electrostatic repulsion serves as a driving force for the rotation and coalescence of two dehydrogenated precursors, which is favourable for the bottom-up growth of graphether. (5) Replacement of the C-C bond with an isoelectronic B-N bond can generate a stable Pmn21-BNO monolayer. Compared with monolayer hexagonal boron nitride, Pmn21-BNO has a moderate direct band gap energy (3.32 eV) and better mechanical property along the armchair direction.