Electroreduction of CO2 on Cu, Fe, or Ni-doped Diamane Sheets: A DFT Study.

Poor mass transfer behavior and inherent activity limit the efficiency of traditional catalysts in electrocatalyzing carbon dioxide reduction reactions. However, the development of novel nanomaterials provides new strategies to solve the above problems. Herein, we propose novel single-metal atom catalysts, namely diamane-based electrocatalysts doped with Cu, Fe, and Ni, explored through density functional theory (DFT) calculations. We thoroughly investigated the doping pattern and energetics for different dopants. Furthermore, we systematically investigated the conversion process of CO2 to C1 or C2+ products, utilizing the free energy analysis of reaction pathways. Our results reveal that dopants could only be introduced into diamane following a specific pattern. Dopants significantly enhance the CO2 adsorption ability of diamane, with Fe and Ni proving notably more effective than Cu. After CO2 adsorption, Cu- and Fe-doped diamane prefer to catalyze CO2RR, while Ni-doped diamane favors hydrogen evolution reaction (HER). The C-C coupling reaction on Cu-hollow diamane, Cu-bridge diamane, and Fe-hollow diamane tends to be from C2+ products. Among all examined catalysts, Cu-hollow diamane shows better electro-catalytic performance. Our study demonstrates the feasibility of and contributes to the development of diamane-based electro-catalysts for CO2RR.

BTEX sensing potential of elemental-doped graphene: a DFT study.

Elementally-doped graphene demonstrates remarkable gas sensing capabilities as a novel 2D sensor material. In this study, we employed density functional theory calculations, we investigated the impact of various dopants on the BTEX (benzene, toluene, ethylbenzene, and xylene) sensing performance of graphene. Through the systematic analysis of electronic structures and sensitivity, we observed that both the doping method and dopant type significantly influence the interactions between graphene and BTEX molecules. Out of the 22 different elemental doped graphenes studied, N-, O-, and Pd-doped graphenes emerged as promising candidates for BTEX sensor materials. Graphene with N-doping exhibited relatively higher sensitivity towards toluene, ethylbenzene, and xylene compared to O- and Pd-doped graphenes. However, it demonstrated low sensitivity towards benzene. On the other hand, O-doped graphene displayed excellent selectivity for ethylbenzene over the other three gas molecules (benzene, toluene, and xylene). Similarly, Pd-doped graphene also exhibited significant selectivity for ethylbenzene and possessed higher sensitivity than the O-doped graphene. Their distinct characteristics and sensitivities make them potential candidates for future applications in gas sensing technology.

Volume retention rate after breast autogenous fat grafting and related influencing factors: A systematic review and meta-analysis.

The volume retention of breast autologous fat grafting is unpredictable, and the volume retention rate and related influencing factors have not been systematically reviewed. Therefore, this systematic review and meta-analysis aimed at evaluating the volume retention rate and related influencing factors of breast autologous fat grafting, which is for reconstructive or esthetic purposes. Literature search was conducted using the PubMed, Embase, Cochrane Library, and Web of Science databases from inception of study to December 2022. Sensitivity analysis was performed for all outcomes. Begg's test was performed to test publication bias. Subgroup analysis was performed based on population, method of fat preparation, method of volume measurement, number of fat grafting, and injected fat grafting volume. A total of 25 studies were included in this systematic review and meta-analysis. The follow-up time ranged from 3 to 36 months. Results showed that the pooled volume retention rate at the latest follow-up point was 54% [95% confidence interval (CI): 48.5%-59.5%]. Based on the fat preparation methods, the pooled rate was 51.5% (95%CI: 41.5%-61.5%) for centrifugation, which was higher than that for sedimentation [38.7% (95%CI: 30.9%-46.5%)]. In addition, the enrichment of stromal vascular fraction obtained after centrifugation was found to be associated with higher volume retention rate (weighted mean difference: 17.36, 95%CI: 8.84-25.87). Our findings may provide guidance for evaluating the volume retention rate of breast autologous fat grafting in clinical settings. Further studies are needed to verify our findings.

The adsorption behavior of perfluorooctane sulphonate on diamane regulated by strain.

The adsorption of per- and polyfluoroalkyl substances (PFAS), such as perfluorooctane sulfonate (PFOS), is currently a critical issue in the environmental domain, yet it is not fully understood. Diamane, as a stable monolayer adsorbent, has garnered significant research interest. Defects and strain are reported to play a crucial role in regulating its electronic structure. In this study, we employ density functional theory (DFT) calculations to investigate the adsorption of PFOS on both pristine and nitrogen-vacancy (N-V) defected diamane, respectively. Additionally, we systematically examine the effects of strain in diamane along both the a- and b-directions (two directions of a monolayer) on PFOS adsorption. This analysis involves studying the adsorption energy (Eads), electron transfer, and the partial density of states. Finally, we propose the synergistic effects of N-V defects and compression strain in diamane, which enhance PFOS adsorption. Diamane is considered a promising candidate for PFOS sensing or capture.

Microwave absorption behavior of ZnO whisker modified by nanosized Fe3O4 particles.

Tetra-needle-like ZnO whisker was magnetic modified through in situ synthesis of nanosized Fe3O4 particles on the surface of the whisker, and the microwave absorption behavior of the as-prepared product was investigated in detail. The result of the comparative microwave absorbing experiment showed that the magnetic modified ZnO whisker appeared more superior property of microwave absorption than that of the original ZnO whisker in 2-18 GHz. Further investigation indicated that the microwave absorption behavior of the product was influenced by ferrite content and Fe3O4 particles' distribution in the product. When the ferrite content of the product changed from 2 wt% to 9 wt%, the microwave absorbing ability of the product was increased; then, the microwave absorbing ability of the product decreased with the further increasing of ferrite content from 9 wt% to 16 wt%. The product with uniform distribution of Fe3O4 particles showed better microwave absorption property than that with irregular distribution of Fe3O4 particles, and this result inferred that the biphase interface between ZnO and Fe3O4 contributed to microwave absorption through interface polarization.

[Adsorption and Desorption Characteristics of Endosulfan in Purple Soil].

In order to reveal the residual process of endosulfan in purple soil and protect soil ecological environment, the adsorption and desorption characteristics of endosulfan in purple soil were investigated, and effects of temperature, adsorbent amount, and initial pH of adsorption solution on the adsorption capacity were also examined by static adsorption and desorption experiments. The results showed that the adsorption kinetic process could be well described by the second-order kinetic equation with the initial rate constants of α-, ß-endosulfan as 0. 157 and 0. 115 mg.(g.min)-1, respectively. The adsorption thermodynamic process could be well described by the Langmuir isotherm with the maximum adsorption capacities of α-, ß-endosulfan as 0. 257 mg . g -1 and 0. 155 mg . g -1, respectively. The adsorption process of endosulfan in purple soil may be an exothermic physicochemical process, and is dominated by physical adsorption. Under the experimental conditions examined in this study, the initial pH of adsorption solution had a relative great influence on the adsorption capacity, whereas the temperature and adsorbent amount had no significant influence. The desorption experiments found that the maximum desorption capacities of α-, ß-endosulfan adsorbed in purple soil were 0. 029 mg . g -1 and 0. 017 mg . g -1 at 6 and 4 h, and accounted for 10. 5% and 16. 1% in the maximum adsorption capacities, respectively.

Promoted healing of femoral defects with in situ grown fibrous composites of hydroxyapatite and poly(DL-lactide).

Although, electrospun composite fibers have shown promise in enhancing growth, differentiation, and mineralization of osteoblasts in vitro, bone repairing capabilities have not been clarified after in vivo implantation up to now. In situ grown composites (IGC) of hydroxyapatite (HA) and poly(DL-lactide) (PDLLA) were obtained from electrospun fibers grafted with gelatin as the induction sites for HA growth. The presence and location of HA nanoparticles within electrospun fibers were proposed to affect the degradation and repairing process of femoral defects. Subcutaneous implantation of IGC led to around 90% of mass loss and 75% of molecular weight reduction during 16 weeks, which were significantly higher than those after in vitro degradation in buffer solutions. In vitro tests on MC3T3-E1 cells indicated that IGC acted as a better cell support to provide favorable conditions for cell proliferation and to stimulate the osteogenic differentiation as compared with electrospun PDLLA fibers, and blend electrospun fibrous composites. Femoral defects were created for in vivo evaluation of bone repairing, indicating that the entire defect was filled by newly formed bone with compact structure after 16 week implantation of IGC. Histological and SEM observations demonstrated a successful bridging of the critical-sized defect with rapid mineralization, continual remodeling, and abundant vasculature. The in situ grown HA nanoparticles on the surface of electrospun fibers improved the biocompatibility with defect sites, promoted the bone formation within fibrous scaffolds and enhanced the bone remodeling, indicating potentials for bone regeneration and repairing of bone defects.