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Li3ScBr6 is a novel solid-state electrolyte, and therefore, it is important to understand the atomic mechanisms affecting its Li+ ionic conductivity for the optimal design of potential halide SSEs, thus facilitating their application in a practical setting. In particular, neutral point defects, which play a significant role in modifying ionic conductivities, should be studied comprehensively. By a combined DFT and AIMD study, we explored the effects of neutral point defects on Li3ScBr6, including the stability of point defects, mechanical properties of defective states, Li+-ion diffusion and interfacial compatibility. Although defect formation energy generally increases with an increasing defect concentration, the relative stability of neutral point defects remains unchanged, i.e., vacancy and interstitial defects are generally easier to form than antisite defects, except for the VSc defect. Meanwhile, it is vital to improve the bulk and shear moduli of Li3ScBr6 as a small Young's modulus is beneficial for the application of Li3ScBr6 as a SSE. In particular, neutral point defects have negative effects on the elastic moduli of Li3ScBr6, and the elastic moduli generally decrease with an increasing defect concentration. The AIMD results showed that lithium ions in Li3ScBr6 traverse via face-shared distorted tetrahedral sites of a bcc-like anion arrangement. By studying its crystalline structures including its neck size and Li+-ion diffusion pathway and electronic structures including the electronegativity of atoms and projected density of states, we found that point defects generally hinder the diffusion of Li+ ions except for VSc and Liint defects. Furthermore, it was shown that VSc, LiSc, BrSc and BrLi defects can improve interfacial compatibility with cathode materials. This study provides a comprehensive overview of the effects of neutral point defects on the properties of Li3ScBr6 and may aid in achieving a higher ionic conductivity. [ABSTRACT FROM AUTHOR]

Photocatalytic pure water splitting using solar energy is one of the promising routes to produce sustainable green hydrogen (H2). Tuning the interfacial active site density at catalytic heterojunctions and better light management are imperative to steer the structure–activity correlations to enhance the photoefficiency of nanocomposite photocatalysts. Herein, we report the decoration of nitrogen defect-rich carbon nitride CN(T) with metallic Au nanostructures of different morphologies and sizes to investigate their influence on the photocatalytic hydrogen evolution reaction (HER). The CN(T)-7-NP nano-heterostructure comprising Au nanoparticles (NPs) of ∼7 nm and thiourea-derived defective CN, exhibits an excellent H2 production rate of 76.8 μmol g−1 h−1 from pure water under simulated AM 1.5 solar irradiation. In contrast to large-size Au nanorods, the high activity of CN(T)-7-NP was attributed to their strong localized surface plasmon resonance (LSPR) mediated visible light absorption and interfacial charge separation. The surface ligands used to control Au nanostructure morphology were found to play a major role in the stabilization of NPs and improve interfacial charge transport between Au NPs and CN(T). First-principles calculations revealed that defects in CN and Au–CN interfacial sites in these nanocomposites facilitate the separation of e−/h+ pairs after light excitation and provide lower energy barrier pathways for H2 production by photocatalytic water splitting. [ABSTRACT FROM AUTHOR]

Background: Hepatocellular carcinoma (HCC) is considered one of the most common cancers, characterized by low early detection and high mortality rates, and is a global health challenge. Immunogenic cell death (ICD) is defined as a specific type of regulated cell death (RCD) capable of reshaping the tumor immune microenvironment by releasing danger signals that trigger immune responses, which would contribute to immunotherapy. Methods: The ICD gene sets were collected from the literature. We collected expression data and clinical information from public databases for the HCC samples in our study. Data processing and mapping were performed using R software to analyze the differences in biological characteristics between different subgroups. The expression of the ICD representative gene in clinical specimens was assessed by immunohistochemistry, and the role of the representative gene in HCC was evaluated by various in vitro assays, including qRT-PCR, colony formation, and CCK8 assay. Lasso-Cox regression was used to screen prognosis-related genes, and an ICD-related risk model (ICDRM) was constructed. To improve the clinical value of ICDRM, Nomograms and calibration curves were created to predict survival probabilities. Finally, the critical gene of ICDRM was further investigated through pan-cancer analysis and single-cell analysis. Results: We identified two ICD clusters that differed significantly in terms of survival, biological function, and immune infiltration. As well as assessing the immune microenvironment of tumors in HCC patients, we demonstrate that ICDRM can differentiate ICD clusters and predict the prognosis and effectiveness of therapy. High-risk subpopulations are characterized by high TMB, suppressed immunity, and poor survival and response to immunotherapy, whereas the opposite is true for low-risk subpopulations. Conclusions: This study reveals the potential impact of ICDRM on the tumor microenvironment (TME), immune infiltration, and prognosis of HCC patients, but also a potential tool for predicting prognosis. [ABSTRACT FROM AUTHOR]