Two-dimensional monolayer C: a metallic carbon allotrope as an anode material for high-performance sodium/potassium-ion batteries.

Carbonaceous materials are promising candidates as anode materials for non-lithium-ion batteries (NLIBs) due to their appealing properties such as good electrical conductivity, low cost, and high safety. However, graphene, a classic two-dimensional (2D) carbon material, is chemically inert to most metal atoms, hindering its application as an electrode material for metal-ion batteries. Inspired by the unique geometry of a four-penta unit, we explore a metallic 2D carbon allotrope C composed of 5-10-16 carbon rings.

A first-principles study of the BCN monolayer and a BCN/graphene heterostructure as promising anode materials for sodium-ion batteries.

High-performance sodium-ion batteries (SIBs) require anode materials with high capacity and fast kinetics. Based on first-principles calculations, we propose BCN and BCN/graphene (B/G) heterostructure as potential SIB anode materials. The BCN monolayer exhibits intrinsic metallic behavior.

Boosting Potassium Adsorption and Diffusion Performance of Carbon Anodes for Potassium-Ion Batteries via Topology and Curvature Engineering: From KT-Graphene to KT-CNTs.

We propose a two-dimensional carbon allotrope (named KT-graphene) by incorporating kagome and tetragonal lattices consisting of trigonal, quadrilateral, octagonal, and dodecagonal rings. The introduction of non-hexagonal rings can give rise to the localized electronic states that improve the chemical reactivity toward potassium, making KT-graphene a high-performance anode material for potassium-ion batteries. It shows a high theoretical capacity (892 mAh g), a low diffusion barrier (0.

Two-dimensional graphene+ as an anode material for calcium-ion batteries with ultra-high capacity: a first-principles study.

Multivalent-ion batteries have garnered significant attention due to their high energy density, low cost, and superior safety. Calcium-ion batteries (CIBs) are regarded as the next-generation energy storage systems for their abundant natural resources and bivalent characteristics. However, the absence of high-performance anode materials poses a significant obstacle to the progress of battery technology.

Penta-SiCN monolayer as a well-balanced performance anode material for Li-ion batteries.

Lithium-ion batteries (LIBs) remain irreplaceable for clean energy storage applications. The intrinsic metallic nature of penta-SiCN ensures its promising application in the electrodes of LIBs. Using first-principles calculations, we evaluate the performance of the intrinsic metallic penta-SiCN monolayer as the anode material for LIBs.

THFS-carbon: a theoretical prediction of metallic carbon allotrope with half-auxeticity, planar tetracoordinate carbon, and potential application as anode for sodium-ion batteries.

Two-dimensional (2D) carbon materials integrated with planar tetracoordinate carbon (ptC) and negative Poisson's ratio (NPR) provide a cornerstone for constructing multifunctional energy-storage devices. As a typical 2D carbon material, the pristine graphene is chemically inert, hindering its application in metal-ion batteries. Introducing the ptC in graphene can break the extended conjugation of π-electrons and lead to an enhanced surface reactivity.

Two-dimensional TiCl: a high-performance anode material for Na-ion batteries with high capacity and fast diffusion.

Na-ion batteries (NIBs) have attracted a great deal of attention for large-scale electric energy storage due to their inherent safety, natural abundant resources, and low cost. The exploration of suitable anode materials is the major challenge in advancing NIB technology. On the basis of first-principles calculations, we systematically explore the potential performance of two-dimensional (2D) TiCl as an electrode material for NIBs.

Monolayer α-beryllene as an anode material for magnesium ion batteries with high capacity and low diffusion energy barrier.

High specific capacity and fast charge/discharge rate are important indicators for the development of next-generation ion batteries. Compared with conventional monovalent ion batteries like lithium-ion batteries and sodium-ion batteries, multivalent ion batteries have attracted extensive attention owing to their high energy densities. Here, we systematically explore the interactions between Mg atoms and α-beryllene monolayers by means of density functional theory calculations.

Two-dimensional CSiO and CGeO: direct-band-gap semiconductors with normal/anomalous auxeticity for solar cells and alkali-metal-ion batteries.

Two-dimensional (2D) materials provide tremendous opportunities for next-generation energy storage technologies. We theoretically propose 2D group-IV oxides (-, and-CXO, X = Si/Ge). Among them,-CXO monolayers, composed of the C-O-X skeleton of silyl (germyl) methyl ether molecules, are the most stable phase.

Magnesene: a theoretical prediction of a metallic, fast, high-capacity, and reversible anode material for sodium-ion batteries.

Sodium-ion batteries (SIBs) have attracted great attention owing to their low cost and inherent safety. High-performance anode materials for SIBs should possess intrinsically metallic characteristic and be composed of non-toxic, earth abundant, and lightweight elements. We predict a two-dimensional Mg material (named magnesene) to be an excellent anode material, which can meet these design requirements.

Germanether: a two-dimensional auxetic semiconductor with tunable direct-band-gap and high electron mobility.

Pristine germanene is a zero-gap semi-metal, which may hinder its practical application in semiconducting devices. Here, on the basis of the structural characteristics of digermyl ether, we theoretically design a two-dimensional crystal, namely germanether. Germanether exhibits excellent dynamical and thermal stability.

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.

Metallic two-dimensional BP: a high-performance electrode material for Li- and Na-ion batteries.

Searching for high-performance electrode materials is an important topic in rechargeable batteries. Using first-principles calculations, we systematically explore the potential application of a two-dimensional BP2 monolayer as a cathode material for Li-ion and Na-ion batteries. The pristine BP2 monolayer exhibits metallic characteristics, which facilitate the transportation of electrons.

Two-dimensional CaFCl: ultra-wide bandgap, strong interlayer quantum confinement, and n-type doping.

Two-dimensional (2D) ultra-wide bandgap (UWBG) semiconductors have attracted tremendous attention because of their unique electronic properties and promising applications. Using first-principles calculations, monolayer (bilayer) CaFCl has a cleavage energy of 0.93 J m-2 (0.

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.

Monolayer CS as a metal-free photocatalyst with high carrier mobility and tunable band structure: a first-principles study.

Producing hydrogen fuel using suitable photocatalysts from water splitting is a feasible method to harvest solar energy. A desired photocatalyst is expected to have suitable band gap, moderate band edge position, and high carrier mobility. By employing first-principles calculations, we explore a α-CS monolayer as a metal-free efficient photocatalyst.

Prediction of a new BeC monolayer with perfectly planar tetracoordinate carbons.

Recently, there has been a growing interest in exploring planar hypercoordinate carbons in two-dimensional nanostructures. However, atomic monolayers with ideal planar hypercoordinate carbon are quite rare due to the challenge in stabilizing the exotic motifs. We predicted a global minimum two-dimensional BeC monolayer using the global particle-swarm optimization method.

Curvature and ionization-induced reversible hydrogen storage in metalized hexagonal B36.

The synthesis of quasiplanar boron clusters (B36) with a central hexagonal hole provides the first experimental evidence that a single-atomic-layer borophene with hexagonal vacancies is potentially viable [Z. Piazza, H. Hu, W.

Non-hexagonal symmetry-induced functional T graphene for the detection of carbon monoxide.

Unlike on hexagonal graphene where Li atoms tend to cluster, using density functional theory, we demonstrate that Li atoms remain isolated on tetrasymmetrical T graphene due to a nonuniform charge distribution in T graphene. Furthermore, we examine the adsorption of several common gas molecules and find that Li-decorated T graphene exhibits a high sensitivity to CO. The CO adsorption strength can be manipulated by an external electric field, resulting in a short recovery time.

How does the boron concentration affect hydrogen storage in lithium decorated zero- and two-dimensional boron-carbon compounds?

A balance between the hydrogen capacity and reversibility is a big challenge in the search for hydrogen storage materials. Using van der Waals-corrected density functional theory, we perform a detailed study of the hydrogen molecules adsorption on lithium (Li) decorated zero- and two-dimensional boron-carbon (B-C) compounds. It is found that not only the Li bond strength but also the number of adsorbed hydrogen molecules depends on the B concentration.

Effect of carbogen on tumour oxygenation and 32P-colloid interstitial irradiation response.

Background: Interstitial irradiation therapy using radionuclides is a slow and continual process in which the effect is exerted gradually, thus improvement of the hypoxic status of the tumor will also take a long time. It has been known that carbogen delivery of 5-15 min increases tumor oxygenation. However, the long-term effect of carbogen breathing on hypoxic cells has not yet been determined, and little is know about the effect of carbogen breathing for sensitization to interstitial irradiation therapy.

Application of FDG-PET for detection of malignant lesions in patients with elevated blood tumor markers but without a history of malignancy.

The aim of this study was to evaluate the clinical application of 18-fluorodeoxyglucose positron emission tomography (FDG-PET) imaging for the detection of malignant lesions. A total of 132 patients with increased levels of blood tumor markers but without a prior history of malignancy were examined. The results of FDG-PET and conventional work-up (CWU) including computed tomography (CT), ultrasonography, radionuclide bone scintigraphy and endoscopy were compared.