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To achieve high‐energy‐density and safe lithium‐metal batteries (LMBs), solid‐state electrolytes (SSEs) that exhibit fast Li‐ion conductivity and good stability against lithium metal are of great importance. This study presents a systematic exploration of selenide‐based materials as potential SSE candidates. Initially, Li8SeN2 and Li7PSe6 were selected from 25 ternary selenides based on their ability to form stable interfaces with lithium metal. Subsequently, their favorable electronic insulation and mechanical properties were verified. Furthermore, extensive theoretical investigations were conducted to elucidate the fundamental mechanisms underlying Li‐ion migration in Li8SeN2, Li7PSe6, and derived Li6PSe5X (X = Cl, Br, I). Notably, the highly favorable Li‐ion conduction mechanism of vacancy diffusion was identified in Li6PSe5Cl and Li7PSe6, which exhibited remarkably low activation energies of 0.21 and 0.23 eV, and conductivity values of 3.85 × 10−2 and 2.47 × 10−2 S cm−1 at 300 K, respectively. In contrast, Li‐ion migration in Li8SeN2 was found to occur via a substitution mechanism with a significant diffusion energy barrier, resulting in a high activation energy and low Li‐ion conductivity of 0.54 eV and 3.6 × 10−6 S cm−1, respectively. Throughout this study, it was found that the ab initio molecular dynamics and nudged elastic band methods are complementary in revealing the Li‐ion conduction mechanisms. Utilizing both methods proved to be efficient, as relying on only one of them would be insufficient. The discoveries made and methodology presented in this work lay a solid foundation and provide valuable insights for future research on SSEs for LMBs. [ABSTRACT FROM AUTHOR]

Lithium metal is a promising anode material for achieving higher capacity than that of the commercial lithium-ion batteries. However, lithium metal anodes (LMAs) suffer from a series of vital issues caused by the unstable solid-electrolyte interfaces (SEIs). To deal with this issue, herein, a paradigm was proposed for the extensive screening and precise evaluation of artificial SEI materials for LMAs, i.e., the ideal SEI material can be obtained through a workflow of chemical stability assessments, electronic conductivity measurements, and accurate predictions of key parameters (Li affinity, structural stability, Li-ion conductivity, mechanical properties, and the capability to stabilize the electrolyte). The proposed paradigm was demonstrated by searching for the optimal SEI materials for LMAs from 76 binary selenides. First, five thermodynamically lithium-stable selenides (BaSe, CaSe, EuSe, SrSe, and YbSe) were identified as potential artificial SEI materials with appropriate negative cathodic limits (versus Li/Li+) and relatively good electronic insulation. Further performance predictions based on first-principles calculations highlight the excellent attributes of the YbSe SEI material, including (1) lower binding affinity to Li ions than Li metal, ensuring that Li ions cross the SEI and deposit on the lithium metal surface; (2) the fastest Li-ion conduction; (3) the strongest mechanical strength to prevent the lithium-dendrite formation; (4) the best structural stability against the lattice distortion caused by Li-ion adsorption; (5) the capability of hindering the decomposition of electrolyte and Li2S8 molecules. This paradigm can be widely applied to virtual screening of ideal SEI materials for LMAs. [ABSTRACT FROM AUTHOR]

Background: The relationship between macrophage polarization-related genes (MPRGs) and intervertebral disc degeneration (IDD) is unclear. The purpose of this study was to identify biomarkers associated with IDD., Methods: Three transcriptome sequencing datasets, GSE124272, GSE70362 and GSE56081 were included in this study. Differential expressed genes (DEGs) were obtained by overlapping DEGs1 from the GSE124272 and DEGs2 from the GSE70362. The key module genes associated with the score of MPRGs were identified by weighted gene co-expression network analysis (WGCNA) in GSE12472. Differentially expressed (DE)-MPRGs were acquired by overlapping key module genes and DEGs. Candidate genes were obtained by SVM-RFE algorithm. Biomarkers were obtained by expression level analysis. In addition, immune analysis, enrichment analysis and construction of a ceRNA network were completed. The blood samples from 9 IDD patients (IDD group) and 9 healthy individuals (Control group) were used to verify the expression levels of these biomarkers through RT-qPCR., Results: A sum of 39 DEGs were obtained by overlapping DEGs1 and DEGs2, and 1,633 key module genes were obtained by WGCNA. 9 DE-MPRGs were obtained by overlapping DEGs and key module genes, and ST6GALNAC2, SMIM3, and IFITM2 were identified as biomarkers. These biomarkers were enriched in KEGG_RIBOSOME pathway. Check-point, Cytolytic_activity, T_cell_co-stimulation, Neutrophils, Th2_cells and TIL differed between IDD and control groups. Some relationships such as SMIM3-hsa-miR-107-LINC02381 were identified in the network. Moreover, the functional analysis results of biomarkers showed that FITM2 and SMIM3 could predict IDD and nociceptive pain. The RT-qPCR showed that ST6GALNAC2 and IFITM2 were significantly expressed in IDD group in contrast to the control group., Conclusion: The macrophage polarization related biomarkers (ST6GALNAC2, SMIM3 and IFITM2) were associated with IDD, among which IFITM2 could be considered as a key gene for IDD. This may provide a new direction for the biological treatment and mechanism research into IDD., Competing Interests: None., (AJTR Copyright © 2024.)