Excellent thermoelectric performance in alkali metal phosphides MP (M = Na and K) with phonon-glass electron-crystal like behaviour.

Identifying ideal thermoelectric materials presents a formidable challenge due to the intricate coupling relationship between thermal conductivity and power factor. Here, based on first-principles calculations, along with self-consistent phonon theory and the Boltzmann transport equation, we theoretically investigate the thermoelectric properties of alkali metal phosphides MP (M = Na and K). The evident 'avoided crossing' phenomenon indicates the phonon glass behavior of MP (M = Na and K).

Clinical comparative study of laparoscopic partial splenectomy and open partial splenectomy.

Introduction: The aim of the article was too investigate and compare the feasibility, safety, and early postoperative recovery associated with laparoscopic partial splenectomy (LPS) and open partial splenectomy (OPS) in patients with benign splenic tumours and traumatic splenic rupture.

Material And Methods: A retrospective analysis was conducted on clinical data from 110 patients undergoing splenic resection at our hospital between March 2019 and May 2022. Among them, 35 patients underwent OPS, 25 underwent LPS for traumatic splenic rupture, while 50 patients with benign splenic tumours underwent either OPS (n = 20) or LPS (n = 30).

Strong electron-phonon coupling and multigap superconductivity in 2H/1T Janus MoSLi monolayer.

Two-dimensional (2D) Janus transition metal dichalcogenides MXY manifest novel physical properties owing to the breaking of out-of-plane mirror symmetry. Recently, the 2H phase of MoSH has been demonstrated to possess intrinsic superconductivity, whereas the 1T phase exhibits a charge density waves state. In this paper, we have systematically studied the stability and electron-phonon interaction characteristics of MoSLi.

Exceptional metal-semiconductor-metal transition of lead apatites oxygen defect tuning.

Lead apatites, distinguished and compelling bulk materials with the stoichiometric arrangement as Pb(PO)O, are renowned for their structural complexity. Recently, the discovery of possible room-temperature superconductivity under ambient pressure in copper-substituted lead apatites has engendered considerable interest within both the physics community and beyond. Nevertheless, exploration of pristine Pb(PO)O parent structures has hitherto remained elusive.

Two-gap-like anisotropic superconductivity in a bulk boron kagome lattice.

Since a report of superconductivity in elemental boron at high pressure [M. I. Eremets .

Prediction of superconductivity in sandwich XB (X = Li, Be, Zn and Ga) films.

Borophenes and 2D boron allotropes are metallic and exhibit a BCS superconducting state, unlike graphene. In-plane stretching vibrational modes in bulk MgB boron layers induce phonon-mediated superconductivity. However, the effect of stretching vibrational phonon modes on transition temperature () still requires further investigations.

Low lattice thermal conductivities and good thermoelectric performance of hexagonal antiperovskites X(Ba & Sr)BiN with quartic anharmonicity.

Antiperovskites are a burgeoning class of semiconducting materials that showcase remarkable optoelectronic properties and catalytic properties. However, there has been limited research on their thermoelectric properties. Combining first-principles calculations, self-consistent phonon theory and the Boltzmann transport equation, we have discovered that the hexagonal antiperovskites X(Ba & Sr)BiN exhibit strong quartic lattice anharmonicity, where the anharmonic vibrations of the light N atoms primarily affect the lattice thermal conductivity () along the -axis direction.

Ultralow lattice thermal conductivities and excellent thermoelectric properties of hypervalent triiodides XI3 (X = Rb, Cs) discovered by machine learning method.

Thermal conductivity and power factor are key factors in evaluating heat transfer performance and designing thermoelectric conversion devices. To search for materials with ultralow thermal conductivity and a high power factor, we proposed a set of universal statistical interaction descriptors (SIDs) and developed accurate machine learning models for the prediction of thermoelectric properties. For lattice thermal conductivity prediction, the SID-based model achieved the state-of-the-art results with an average absolute error of 1.

Highly Efficient CO/CH Separation by Porous Graphene via Quadrupole Gating Mechanism.

Acetylene (CH) is an important and widely used raw material in various industries (such as petrochemical). Generally, a product yield is proportional to the purity of CH; however, CH from a typical industrial gas-production process is commonly contaminated by CO. So far, the achievement of high-purity CH separated from a CO/CH mixture is still challenging due to their very close molecular dimensions and boiling temperatures.

Ultralow lattice thermal conductivity of binary compounds AB (A = Cs, Rb & B = Se, Te) with higher-order anharmonicity correction.

By employing first-principles calculations that integrate self-consistent phonon theory and the Boltzmann transport equation, we have delved into the thermal transport characteristics of hexagonal anisotropic materials AB (A = Cs, Rb and B = Se, Te). Our computational results have disclosed that these AB materials exhibit ultralow lattice thermal conductivity () at room temperature. Specifically, in the case of CsTe, the values are a mere 0.

Unexpectedly spontaneous water dissociation on graphene oxide supported by copper substrate.

Water dissociation is of fundamental importance in scientific fields and has drawn considerable interest in diverse technological applications. However, the high activation barrier of breaking the OH bond within the water molecule has been identified as the bottleneck, even for the water adsorbed on the graphene oxide (GO). Herein, using the density functional theory calculations, we demonstrate that the water molecule can be spontaneously dissociated on GO supported by the (111) surface of the copper substrate (Copper-GO).

Prediction of highly stable two-dimensional materials of boron and phosphorus: structural and electronic properties.

The discovery of two-dimensional (2D) semiconducting materials has attracted broad research interest, owing to their wide applications in spintronics and optoelectronics. Group III-V 2D materials such as hexagonal boron nitride (h-BN) have been demonstrated with remarkable electronic properties. However, the 2D materials consisting of boron and phosphorus have not been comprehensively explored.

Remarkably enhanced dynamic oxygen migration on graphene oxide supported by copper substrate.

The dynamic covalent properties of graphene oxide (GO) are of fundamental interest to a broad range of scientific areas and technological applications. It remains a challenge to access feasible dynamic reactions for reversibly breaking/reforming the covalent bonds of oxygen functional groups on GO, although these reactions can be induced by photonic or mechanical routes, or mediated by adsorbed water. Here, using density functional theory calculations, we demonstrate the remarkably enhanced dynamic oxygen migration along the basal plane of GO supported by copper substrate (GO@copper), with C-O bond breaking reactions and proton transfer between neighboring epoxy and hydroxyl groups.

Crown Nanopores in Graphene for CO Capture and Filtration.

With growing concerns about global warming, it has become urgent and critical to capture carbon from various emission sources (such as power plants) and even directly from air. Recent advances in materials research permit the design of various efficient approaches for capturing CO with high selectivity over other gases. Here, we show that crown nanopores (resembling crown ethers) embedded in graphene can efficaciously allow CO to pass and block other flue gas components (such as N and O).