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This study provides a novel and extensive first-principles analysis of the adsorption and sensing properties of the 2D gallium/molybdenum-based compounds heterojunction surface towards nucleobases and aromatic amino acid molecules. Using density functional theory (DFT), we have examined the interactions between the heterojunction and biomolecules. The calculated adsorption energies highlight a clear sequence of interaction strength among the nucleobases (G>C>A>T>U), indicating the heterojunction potential for selective DNA sequencing. Among the amino acids, Tyr demonstrates the strongest interaction with the surface, as evidenced by its high adsorption energy and substantial decrease in the work function. These effects are associated with an n-type doping behavior, confirmed by charge density difference and work function analysis. Additionally, significant spectral shifts in the electron energy loss spectra upon biomolecule adsorption further validate the heterostructure’s sensitivity. Overall, the 2D GaN/MoS₂ heterojunction demonstrates a strong potential as a selective, high-performance biosensing candidate for nucleobase and amino acid molecules detection.

A potential approach for reducing energy consumption of the water splitting for hydrogen (H-2) production entails substituting the energy-intensive oxygen evolution reaction (OER) with a simpler sulfide oxidation reaction (SOR), which produces value-added sulfur-based compounds from waste hydrogen sulfide (H2S). However, long-perplexing passivation issue of solid sulfur renders the inferior catalytic SOR performance and oxidation product, polysulfides, requires further acid treatment to extract cheap elemental sulfur. Therefore, we carried out the H2S oxidation in sulfite media to directly convert the sulfions to thiosulfate. Herein, we explored Cu2O@NF synthesized using a galvanic displacement reaction and fine-tuned its morphology at different temperatures, wherein Cu2O@NF-50 exhibited a significantly reduced anode potential for thiosulfate formation reaction (TFR) of 0.20 V vs. RHE at 10 mA cm(-2) compared to the OER (1.43 V vs. RHE). Especially, with a skilled arsenal of in-situ electrochemical techniques such as Fourier transform infrared spectroscopy, UV-vis spectroscopy and Raman spectroscopy, it is revealed that S-n(2-)/S has been selectively converted to product S2O32-. Moreover, the prepared catalyst was employed for overall H2S splitting as a bifunctional electrocatalyst for producing thiosulfate (Na2S2O3) with high yield of 91 % and H-2 with high faradaic efficiency (F.E.) of similar to 84.2 %.

In commercial lithium-ion battery electrolytes, solvation structures are typically dominated by solvent-separated ion pairs (SSIPs), which enable high ionic conductivity but suffer from sluggish Li⁺ desolvation at subzero temperatures due to strong Li⁺-solvent interactions. To address this, recent strategies have shifted toward contact ion pairs (CIPs) or aggregates (AGGs) by enhancing Li⁺-anion coordination. While these approaches accelerate interfacial charge transfer, they often compromise bulk conductivity due to intensified ion-ion correlations, revealing a trade-off between desolvation kinetics and ionic mobility. Here, we propose a "Loose SSIP" concept that weakens Li⁺-solvent interactions via indirect dipole polarization within a SSIP coordination environment. This design preserves high ionic conductivity while significantly reducing the desolvation energy barrier (0.439 eV). Molecular dynamics simulations confirm that Li⁺ remains coordinated by primary solvating species, while non-coordinating cosolvents spatially relax the solvation shell without disrupting its structure. As a result, the electrolyte exhibits ultrahigh ionic conductivity (7.96 mS cm^-1 at -40°C), enabling Li||LiFePO₄ (LFP) and Li|| LiNi_0.8Co_0.1Mn_0.1O₂ cells to retain over 50% and 60% of their room-temperature capacities at -40°C. Moreover, 1 Ah graphite||LFP pouch cells stably cycled for over 480 cycles at -30°C under 0.3C and maintained excellent performance after thermal fluctuation, demonstrating robust low-temperature durability.

Inventing new approaches to transform abundant plant matter swiftly into valuable products is crucial for sustainable development. Here, the first direct and continuous conversion of lignocellulosic solid mass into synthetic biogas is reported using blue laser irradiation at multi-kW/cm² intensity. It is demonstrated that the on-demand generation of a biogas jet, achieving rapid (in milliseconds) and continuous production of a flame jet 300 times larger than the mm-size laser focus. Remarkably, biogas production occurs exclusively during laser illumination, without triggering bulk combustion, and achieves up to 92% mass conversion. A comprehensive phase diagram of the blue light-wood interaction highlighting three distinct regimes accessed is reported by varying laser parameters and provide mechanistic insight using photothermal simulations. Furthermore, the molecular composition of the synthetic biogas is identified and is shown to result from the photothermal decomposition of lignocellulose molecules. The biogas, collected independently, is shown to produce a sustained flame. Successful bio-gasification of 16 kinds of woods proves that the all-optical approach is solvent-free, non-contact, scalable, and universally applicable.

Precise construction of high-density single-atom active centers on polymeric semiconductors, together with concurrent regulation of their interfacial charge-transfer behavior, remains a central challenge for both photocatalytic energy conversion and neuromorphic electronics. Yet conventional wet photodeposition routes suffer from solvent-induced coordination distortion, defect formation, and limited metal dispersion. Here, we report a solvent-free dry-state in situ photoreduction strategy that anchors atomically dispersed Pt onto highly crystalline carbon nitride (AD-Pt-HCCN), achieving a Pt precursor conversion efficiency of 70.5%, which is 5.5 times higher than that of wet photodeposition. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), X-ray photoelectron spectroscopy (XPS), and X-ray absorption fine structure (XAFS) collectively confirm uniformly distributed Pt single atoms coordinated in a quasi-fivefold configuration within triazine-heptazine frameworks. This coordination environment suppresses the formation of a classical nanoparticle-induced Schottky-type barrier and promotes ultrafast interfacial charge extraction, as supported by femtosecond transient absorption (fs-TA), photoluminescence (PL), time-resolved PL (TRPL), and electrochemical impedance spectroscopy (EIS) analyses. As a result, a photocatalytic H2 evolution rate of 5.8 mmol & centerdot;g-1 & centerdot;h-1 is achieved, outperforming the counterpart prepared by conventional wet photodeposition (3.8 mmol & centerdot;g-1 & centerdot;h-1), owing to the synergistic contributions of the increased Pt loading efficiency and the enhanced interfacial charge transfer induced by atomically dispersed Pt sites. Remarkably, the same atomic Pt sites serve as efficient charge-modulation centers in neuromorphic transistors, enabling pronounced excitatory postsynaptic current (EPSC)/inhibitory postsynaptic current (IPSC) responses, robust long-term potentiation/depression (LTP/LTD), and linear, hardware-relevant synaptic weight updates. Integrating experimentally extracted conductance states into an artificial neural network (ANN) framework yields high recognition accuracy of 98.6%, highlighting the broad potential of AD-Pt-HCCN as a multifunctional building block for energy-intelligence convergence.

This study investigates the interaction of methanol (CH₃OH) with transition metal dichalcogenides (TMDCs), focusing particularly on the effect of thorium (Th) doping on the methanol oxidation reaction (MOR). Density functional theory (DFT) and periodic energy decomposition analyses reveal that Th doping enhances methanol adsorption through stronger orbital and electrostatic interactions, as supported by d-band center shifts and charge transfer analysis. Among various reaction pathways, methanol dehydrogenation via the CHOH* intermediate is identified as the most favorable due to its low Gibbs free energy. Electrochemical analyses show an onset potential of 1.02 V vs. RHE, a peak current density of 0.20 mA cm⁻², and remarkably low charge-transfer resistance, attributed to Th-induced electronic modulation. The calculated mass activity (M_A) of Th-doped MoSe₂ is 0.400 A mg⁻¹, surpassing several reported Pt-based catalysts, including Pt/gCN (0.310 A mg⁻¹) and Pt/NiCo-LDH (0.379 and 0.205 A mg⁻¹). CO stripping experiments and spectroscopic analyses (¹³C NMR and FTIR) confirm complete CO oxidation. This work establishes Th-doped MoSe₂ as a robust and poison-resistant catalyst for sustainable energy applications, combining experimental validation with atomic-scale insights.

The electron-phonon (e-ph) coupling is crucial in explaining various ordering phenomena such as superconductivity and charge density waves (CDWs) which has been invoked to explain Cooper pair formation leading to superconductivity, however, the origin of charge state mechanism is not yet fully understood. Here we study the role of e-ph coupling in understanding the interplay of the structural phase transition, CDW transition, superconducting transition, and flat electronic band dispersion in the La_2-xSr_xCuO₄ (x = 0.15) superconductor. We employed high-resolution temperature dependent x-ray diffraction and Raman scattering measurements in combination with first-principles calculations across the phase-transitions. We unveil the dominant role of CuO6 octahedra distortion and tilting which suggests the presence of strong e-ph coupling that gradually develops high alternating CuO₆ octahedra rotations [in-phase (+ve) and anti-phase (-ve); Φ ≈3°)] which can further enhanced e-ph coupling below the structural-phase transition ( T_s = 150K), leading to the symmetry-breaking. We observe that the local distortion of CuO₆ including tilting and phonon modes at ≅ 430, 360, 225, and 100 cm^-1 may associated with CDW correlations below T_s. Further, our theoretical calculations across the superconducting transition suggests the presence of strong hybridization of Cu 3d with O 2p orbitals, indicating the role of alternating CuO₆ octahedra tilt in the electronic structure of La_2-xSr_xCuO₄. Thus, the octahedral tilt played a crucial role in the origin of the CDW phase.

Selectivity in sensitive biosensing requires avoiding multi-enzyme-like activity, but suppressing the multi-enzyme-like activity of transition metals remains challenging. Recently, planar hyper-coordinate states have led to an emerging family of 2D materials with strong planar confinement. Here, we propose a possible strategy to enhance the selectivity of biosensing using planar hyper-coordinate transition metals, and verified our strategy through simulations of the planar hyper-coordinate 2D materials ScCN₃B₆ and the non-planar 2D material YCN₃B₆ for the adsorption of biomolecules, including adenosine, ascorbic acid, and nucleobases. Breaking the planar confinement of ScCN₃B₆ leads to enhanced adsorption of analytes. In contrast, YCN₃B₆ does not show selectivity in the same systems compared with ScCN₃B₆. Therefore, whether the planar confinement is broken provides a possible route to enhance selectivity. Moreover, the arrangement and synergy of transition metal active sites improve the adsorption energy to specific molecular structures. The development of planar hyper-coordinate transition metals opens a fertile playground for highly selective label-free biosensing.

In this work, the suppression of oxygen-vacancies and Ti³⁺ intermediate states inherent in the SrTiO₃ lattice through metallic doping has been shown to be an effective way to enhance the carrier lifetime of the material. Combining the first-principles and nonadiabatic molecular dynamics (NAMD) techniques, we unveil the effects of Al/La single doping and co-doping on carrier lifetime for the first time. The results show that when single doping is used, the trap states caused by oxygen defects can be effectively eliminated when two Al³⁺ ions replace two Ti⁴⁺ ions, while the defect states still exist when two La³⁺ ions replace two Sr²⁺ ions. In contrast, Al-La co-doping not only successfully eliminates the trap states caused by oxygen defects through the synergistic effect, but also significantly extends the carrier lifetime to 327.87 ns. Meanwhile, the increase of carrier concentration enhances the conductivity of the system. Al-La co-doping further hinders the complex carrier recombination process through the acceleration of quantum decoherence induced by the localized wave function and mid-frequency phonons. This study not only provides important theoretical guidelines for the development of high-performance doped SrTiO₃ but also deepens the physical understanding of complex carrier dynamics.

The electrocatalytic reduction of carbon dioxide (CO2) into fuels holds significant promise for addressing energy and environmental challenges, albeit hindered by constraints in conversion efficiency, production rates, and electrode stability. Metal diborides are considered as promising electrocatalysts that may demonstrate superior CO2 electroreduction performance due to their distinctive electronic properties. Herein, a series of novel bulk metal diborides, encompassing transition metals from group IVB to group VIIB elements, were fabricated using a high pressure-high temperature technique, which were directly utilized as self-supporting electrodes for electrocatalytic reduction of CO2. The zirconium diboride (ZrB2) electrode stood out in metal diborides with superior electrocatalytic activity in generating carbon monoxide (CO), achieving a Faradaic efficiency of 92.2% at-2.2 V vs. Ag/Ag+ in ionic liquid-based electrolytes. Impressively, the ZrB2 electrode demonstrated stable catalysis of CO2 reduction to CO over a nearly 60-h electrolysis period. Furthermore, the ZrB2 electrode and ionic liquid-based electrolytes could synergistically catalyze the reduction of CO2 to CO. Experimental results and density functional theory calculations support the notion that exposed metal sites on the ZrB2 (001) surface could enhance *CO desorption and restrain the hydrogen evolution reaction, thereby facilitating the conversion of CO2 into CO.<br /> (c) 2026 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.