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1.
ACS Nano ; 18(37): 25522-25534, 2024 Sep 17.
Artículo en Inglés | MEDLINE | ID: mdl-39228064

RESUMEN

Piezoelectric-assisted photocatalysis has a huge potential in solving the energy shortage and environmental pollution problems, and imaging their detailed charge-transfer process can provide in-depth understanding for the development of high-active piezo-photocatalysts; however, it is still challenging. Herein, topotactic heterostructures of TiO2@BaTiO3 (TO@BTO-S) were constructed by the epitaxial growth of ferroelectric BaTiO3 mesocrystals on TiO2-{001} facets, resulting in a ferroelectric photocatalyst with a polarization orientation on the surface. Notably, the photoinduced charge transfer in ferroelectric TiO2@BaTiO3 was accurately monitored and directly visualized at the single-particle level by the advanced photoluminescence (PL) imaging microscopy systems. The longer PL lifetime of TO@BTO-S demonstrated the efficient charge separation caused by a built-in electric field, which is constructed by the polarization orientation of BaTiO3 mesocrystals. Therefore, the TO@BTO-S heterostructure exhibits efficient piezoelectric-assisted photocatalytic pure water splitting, which is 290 times higher than photocatalysis. This work revealed time/spatial-resolved photoinduced charge transfer in piezoelectric assistance photocatalysts at the single-particle level and demonstrated the great role of polarization orientation in promoting charge transfer for photocatalysis.

2.
ChemSusChem ; : e202401319, 2024 Sep 19.
Artículo en Inglés | MEDLINE | ID: mdl-39297216

RESUMEN

Metal organic frameworks (MOFs) are a class of potential superhydrophobic-oleophilic materials. The organic ligands in superhydrophobic MOFs usually contain long alkyl chains, fluorine groups or aromatic rings with large π conjugation, the preparation of which suffers from high cost, complex operation and so on. In addition, the topological structure of MOFs plays an important role in the hydrophobicity, which may be ignored previously. Here we report a superhydrophobic-oleophilic MOF (BiPPA2) obtained by a facile and fast method, which not only displays a large water contact angle of up to 163° and a small sliding angle of nearly equal to 0°, but also exhibits high sorption capacity for multiple oils and organic solvents, well reusability and high oil retention. In addition, BiPPA2 is stable in a wide pH range (0.5-11.0). Finally, the single crystal structure of BiPPA2 is resolved to reveal the intrinsic reason for the super-hydrophobicity. This work may inspire the further design of pristine superhydrophobic MOFs based on a simple method, which enriches the family of superhydrophobic MOFs and has great significance for practical applications.

3.
Artículo en Inglés | MEDLINE | ID: mdl-39277560

RESUMEN

PURPOSE: Childhood lead exposure is linked to poorer neurobehavioral function in adolescence, but the relationship between lead and adolescent sleep health remains inconsistent. This study aimed to investigate concurrent and longitudinal associations between lead exposure and multiple sleep health domains in adolescents. METHODS: A total of 972 adolescents from China Jintan Child Cohort were included in analyses. The Blood lead levels (BLLs) were assessed in two Waves, at ages 3-5 years (mean 6.50 ± 2.76 µg/dL) and 11-13 years (mean 3.12 ± 1.17 µg/dL). Sleep problems at age 11-13 were parent-reported via the Child Sleep Health Questionnaire (CSHQ) and self-reported by adolescents using the Pittsburgh Sleep Quality Index (PSQI). RESULTS: Both early and later BLLs were associated positively with parental reported sleep problems, including sleep onset delay, night waking, short duration, parasomnias, and disordered breathing. Sex-stratified analyzes showed that most adjusted associations between two-Wave BLLs and sleep outcomes (CSHQ and PSQI) remained statistically significant in males, with a minor increase in the magnitude of these associations. The association between Wave II BLLs and shorter self-reported sleep duration was only statistically significant in female adolescents. Compared to children with consistently low BLLs at both ages, those with persistently high BLLs at both ages had significantly shorter parental-reported sleep duration and worse sleep onset delay. CONCLUSION: Findings suggest that both early and later childhood lead exposures link to more adolescent sleep problems, with recent BLLs showing stronger associations with poor adolescent sleep health reported by their parents.

4.
Eur J Neurol ; : e16458, 2024 Sep 10.
Artículo en Inglés | MEDLINE | ID: mdl-39254065

RESUMEN

BACKGROUND AND PURPOSE: The benefit of remote ischaemic conditioning (RIC) in acute moderate ischaemic stroke has been demonstrated by the Remote Ischaemic Conditioning for Acute Moderate Ischaemic Stroke (RICAMIS) study. This prespecified exploratory analysis aimed to determine whether there was a difference of RIC efficacy in anterior versus posterior circulation stroke based on RICAMIS data. METHODS: In this analysis, eligible patients presenting within 48 h of stroke onset were divided into two groups: anterior circulation stroke (ACS) and posterior circulation stroke (PCS) groups. The primary endpoint was an excellent functional outcome, defined as a modified Rankin Scale (mRS) score 0-1 at 90 days. RESULTS: In all, 1013 patients were included in the final analysis, including 642 with ACS and 371 with PCS. Compared with the control group, RIC was significantly associated with an increased proportion of mRS scores 0-1 within 90 days in the PCS group (unadjusted odds ratio 1.6, 95% confidence interval 1.0-2.4, p = 0.04; adjusted odds ratio 2.0, 95% confidence interval 1.2-3.3, p = 0.005), but not in the ACS group (p = 0.29). Similar results were found regarding secondary outcomes including mRS score 0-2 at 90 days, mRS distribution at 90 days and change in National Institutes of Health Stroke Scale score at day 12 from baseline. However, there was no significant interaction effect between stroke location and intervention on the primary outcome (pinteraction = 0.21). CONCLUSION: Amongst patients with acute PCS who are not candidates for reperfusion treatment, RIC may be associated with a higher probability of improved functional outcomes. These findings need to be validated in prospective trials.

5.
Angew Chem Int Ed Engl ; : e202413832, 2024 Sep 02.
Artículo en Inglés | MEDLINE | ID: mdl-39221719

RESUMEN

The multi-carbon (C2+) alcohols produced by electrochemical CO2 reduction, such as ethanol and n-propanol, are considered as indispensable liquid energy carriers. In most C-C coupling cases, however, the concomitant gaseous C2H4 product results in the low selectivity of C2+ alcohols. Here, we report rational construction of mesostructured CuO electrocatalysts, specifically mesoporous CuO (m-CuO) and cylindrical CuO (c-CuO), enables selective distribution of C2+ products. The m-CuO and c-CuO showed similar selectivity towards total C2+ products (≥76%), but the corresponding predominant products were C2+ alcohols (55%) and C2H4 (52%), respectively. The ordered mesostructure not only induced the surface hydrophobicity, but selectively tailored the adsorption configuration of *CO intermediate: m-CuO preferred bridged adsorption, whereas c-CuO favored top adsorption as revealed by in situ spectroscopies. Computational calculations unraveled that bridged *CO adsorbate is prone to deep protonation into *OCH3 intermediate, thus accelerating the coupling of *CO and *OCH3 intermediates to generate C2+ alcohols; by contrast, top *CO adsorbate is apt to undergo the favorable conventional C-C coupling process to produce C2H4. This work illustrates selective C2+ products distribution via mesostructure manipulation, and paves new path into the design of efficient electrocatalysts with tunable adsorption configuration of key intermediates for targeted products.

6.
Adv Sci (Weinh) ; : e2404436, 2024 Sep 06.
Artículo en Inglés | MEDLINE | ID: mdl-39239846

RESUMEN

Exploration of high-temperature bosonic condensation is of significant importance for the fundamental many-body physics and applications in nanodevices, which, however, remains a huge challenge. Here, in combination of many-body perturbation theory and first-principles calculations, a new-type spatially indirect exciton can be optically generated in two-dimensional (2D) Bi2S2Te because of its unique structure feature. In particular, the spin-singlet spatially indirect excitons in Bi2S2Te monolayer are dipole/parity allowed and reveal befitting characteristics for excitonic condensation, such as small effective mass and satisfied dilute limitation. Based on the layered Bi2S2Te, the possibility of the high-temperature excitonic Bose-Einstein condensation (BEC) and superfluid state in two dimensions, which goes beyond the current paradigms in both experiment and theory, are proved. It should be highlighted that record-high phase transition temperatures of 289.7 and 72.4 K can be theoretically predicted for the excitonic BEC and superfluidity in the atomic thin Bi2S2Te, respectively. It therefore can be confirmed that Bi2S2Te featuring bound bosonic states is a fascinating 2D platform for exploring the high-temperature excitonic condensation and applications in such as quantum computing and dissipationless nanodevices.

7.
Comput Methods Programs Biomed ; 256: 108402, 2024 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-39226843

RESUMEN

BACKGROUND: This study aimed to predict early adolescent sleep problems using pregnancy and childbirth risk factors through machine learning algorithms, and to evaluate model performance internally and externally. METHODS: Data from the China Jintan Child Cohort study (CJCC; n=848) for model development and the US Healthy Brain and Behavior Study (HBBS; n=454) for external validation were employed. Maternal pregnancy histories, obstetric data, and adolescent sleep problems were collected. Several machine learning techniques were employed, including least absolute shrinkage and selection operator, logistic regression, random forest, naïve bayes, extreme gradient boosting, decision tree, and neural network. The area under the receiver operating characteristic curve, sensitivity, specificity, accuracy, and root mean square of residuals were used to evaluate model performance. RESULTS: Key predictors for CJCC adolescents' sleep problems include gestational age, birthweight, duration of delivery, and maternal happiness during pregnancy. In HBBS adolescents, the duration of postnatal depressive emotions was the primary perinatal predictor. The prediction models developed in the CJCC had good-to-excellent internal validation performance but poor performance in predicting the sleep problems in HBBS adolescents. CONCLUSION: The identification of specific perinatal risk factors associated with adolescent sleep problems can inform targeted interventions during and after pregnancy to mitigate these risks. Health providers should consider integrating these predictive factors into routine pre- and postnatal assessments to identify at-risk populations. The variability in model performance across different cohorts highlights the need for context-specific models and the cautious application of predictive analytics across diverse populations. Future research should focus on refining predictive models to account for such variations, potentially through the incorporation of additional socio-cultural factors and genetic markers. This study emphasizes the importance of personalized and culturally sensitive approaches in the prediction and management of adolescent sleep problems, leveraging advanced computational methods to enhance maternal and child health outcomes.


Asunto(s)
Aprendizaje Automático , Parto , Trastornos del Sueño-Vigilia , Humanos , Femenino , Embarazo , Adolescente , Factores de Riesgo , Estudios de Cohortes , China , Algoritmos , Curva ROC , Teorema de Bayes
8.
Nano Lett ; 24(34): 10490-10495, 2024 Aug 28.
Artículo en Inglés | MEDLINE | ID: mdl-39150250

RESUMEN

Engineering the valley index is essential and highly sought for valley physics, but currently, it is exclusively based on the paradigm of the challenging ferrovalley with spin-orientation reversal under a magnetic field. Here, an alternative strategy, i.e., the so-called ferroelectrovalley, is proposed to tackle the insurmountable spin-orientation reversal, which reverses the valley index with the feasible ferroelectricity. Using symmetry arguments and the tight-binding model, the C2z rotation is unveiled to be able to take the place of time reversal for operating the valley index in two-dimensional multiferroic kagome lattices, which enables a ferroelectricity-engineered valley index, thereby generating the concept of a ferroelectrovalley. Based on first-principles calculations, this concept is further demonstrated in the breathing kagome lattice of single-layer Ti3Br8, wherein ferroelectricity couples with the breathing process. These findings open a new direction for valleytronics and 2D materials research.

9.
Mater Horiz ; 2024 Aug 15.
Artículo en Inglés | MEDLINE | ID: mdl-39145397

RESUMEN

Skyrmion-bimeron switching is one of the most important phenomena in topological magnetism. Currently, it is usually realized by the annoying spin orientation vertical-reversal through magnetic field. Based on first-principles calculations and atomic spin simulations, we alternatively unveil that the switching between magnetic skyrmions and bimerons can be achieved in topological magnetic monolayer CrSeBr by external strain. The core mechanism of this switching is traced to the controllable magnetic anisotropy of monolayer CrSeBr influenced by the strain-engineered low-energy states around the Fermi level. We also introduce a parameter |κ| as a criterion for judging the stability of magnetic skyrmions and bimerons, which can be adopted as a useful descriptor linking the presence of skyrmion-bimeron switching driven by strain. The underlying physics is discussed in detail. The predicted strain controlled skyrmion-bimeron switching may be interesting for topological magnetic devices.

10.
Braz J Otorhinolaryngol ; 90(6): 101473, 2024 Jul 20.
Artículo en Inglés | MEDLINE | ID: mdl-39111129

RESUMEN

OBJECTIVE: To investigate the efficacy of cluster nursing intervention based on Enhanced Recovery After Surgery (ERAS) for xerostomia in chronic rhinosinusitis after nasal endoscopic surgery. METHODS: A total of 80 patients with chronic rhinosinusitis who underwent functional nasal endoscopic surgery between January 2020 and December 2021 were selected and randomly divided into a control group (n = 40) and an experimental group (n = 40). Patients in the control group were treated with general nursing, while ERAS-based cluster nursing intervention was adopted for the experimental group, in addition to general nursing. Xerostomia stage and comfort level were observed at 2 h, 6 h, 24 h and 48 h after surgery; negative emotions before and after nursing were also observed. RESULTS: After the intervention, the xerostomia stage and comfort level at 6, 24 and 48 after surgery were higher in the experimental group (p < 0.05). Negative emotions in the experimental group were lower after nursing (p < 0.001). The self-rating depression scale and self-rating anxiety scale scores increased after nursing in both two groups (p < 0.05). CONCLUSION: Enhanced recovery after surgery-based cluster nursing intervention can alleviate xerostomia, improve patients' comfort levels, reduce their negative emotions and accelerate postoperative recovery.

11.
Int J Radiat Biol ; : 1-9, 2024 Aug 13.
Artículo en Inglés | MEDLINE | ID: mdl-39136543

RESUMEN

PURPOSE: Head and neck squamous cell carcinoma (HNSCC) is globally prevalent with high recurrence, low survival rate, and poor quality of life for patients. Derived from PAC-1, SM-1 can activate procaspase-3 and induce apoptosis in cancer cells to exert anti-tumor effects. However, the inhibitory effect of SM-1 on HNSCC after combination with radiation are unclear. This study aims to investigate the radiosensitizing effect of SM-1 on HNSCC in vitro and in vivo. METHODS: MTT method was used to detect the effect of SM-1 on the viability of HNSCC cell lines (HONE1, HSC-2, and CAL27). The effects of SM-1 combined with radiation on the survival index of HONE1, HSC-2, and CAL27 cell lines were determined by colony formation assay. Flow cytometry was used to investigate the effects of SM-1 and radiation combination on cell apoptosis and cell cycle, and western blot experiments were performed to detect the expression of apoptosis and cell cycle-related proteins. Finally, a xenograft tumor model of CAL27 was established to evaluate the anti-tumor effect of SM-1 combined with radiation in vivo. RESULTS: In vitro, SM-1 effectively inhibited the activity of HNSCC cell lines HONE1, HSC-2, and CAL27 cells, and synergistically showed anti-proliferation activity during combined irradiation. Meanwhile, anti-tumor effect of SM-1 on HNSCC was higher than that of Debio1143, and the radiosensitivity of cells was greatly increased. Flow cytometry and western blot analysis showed that SM-1 induced G2/M phase arrest of head and neck squamous cell carcinoma cells via inhibiting the expression of CyclinB1 and CDC2. Moreover, SM-1 activated caspase-3 activity and up-regulated the cleaved form of PARP1 to induce cell apoptosis. In vivo, SM-1 combined irradiation showed a good anti-tumor effect. CONCLUSION: SM-1 enhances HNSCC cell radiation sensitivity in vitro and in vivo, supporting its potential as a radiosensitizer for clinical trials in combination with radiotherapy.

12.
J Med Case Rep ; 18(1): 404, 2024 Aug 28.
Artículo en Inglés | MEDLINE | ID: mdl-39192320

RESUMEN

BACKGROUND: Primary cutaneous mucinous carcinoma is a rare neoplasia of the sweat gland. The age-adjusted incidence was 0.024 tumors per 100,000 person-years. It is possible that the actual number of tumors may be slightly higher than previously estimated as some cases of primary cutaneous mucinous carcinoma may have been mistaken for benign tumors and removed by laser therapy without histologic examination. CASE PRESENTATION: We report a 58-year-old Chinese man with primary cutaneous mucinous carcinoma. The patient presented to our care with an indolent nodule on the left cheek, which was proven to be a mucinous adenocarcinoma by excisional biopsy and immunohistochemical staining. Following a comprehensive evaluation, including whole-body computed tomography and positron emission tomography, metastases from other sites were ruled out and the patient was diagnosed with primary cutaneous mucinous carcinoma. The patient underwent an additional wide resection surgery to ensure a safe margin and was then recommended to undergo regular follow-up. CONCLUSION: This case is one of the few published Chinese cases in literature of primary cutaneous mucinous carcinoma. Diagnosis of primary cutaneous mucinous carcinoma is challenging, and treatment options are limited. Collaboration between clinicians and pathologists is crucial for optimal outcomes. Further studies with longer follow-up periods are necessary to provide evidence for the management of this disease.


Asunto(s)
Adenocarcinoma Mucinoso , Mejilla , Neoplasias Cutáneas , Humanos , Masculino , Persona de Mediana Edad , Adenocarcinoma Mucinoso/patología , Adenocarcinoma Mucinoso/diagnóstico por imagen , Adenocarcinoma Mucinoso/cirugía , Mejilla/patología , Neoplasias Cutáneas/patología , Neoplasias Cutáneas/cirugía , Neoplasias Cutáneas/diagnóstico por imagen , Neoplasias Cutáneas/diagnóstico , Tomografía Computarizada por Rayos X , Neoplasias Faciales/patología , Neoplasias Faciales/cirugía , Neoplasias Faciales/diagnóstico por imagen , Neoplasias Faciales/diagnóstico
13.
Chemistry ; : e202401380, 2024 Jul 10.
Artículo en Inglés | MEDLINE | ID: mdl-38987889

RESUMEN

Photocatalytic ozonation is considered to be a promising approach for the treatment of refractory organic pollutants, but the design of efficient catalyst remains a challenge. Surface modification provides a potential strategy to improve the activity of photocatalytic ozonation. In this work, density functional theory (DFT) calculations were first performed to check the interaction between O3 and TiO2-OH (surface hydroxylated TiO2) or TiO2-F (surface fluorinated TiO2), and the results suggest that TiO2-OH displays better O3 adsorption and activation than does TiO2-F, which is confirmed by experimental results. The surface hydroxyl groups greatly promote the O3 activation, which is beneficial for the generation of reactive oxygen species (ROS). Importantly, TiO2-OH displays better performance towards pollutants (such as berberine hydrochloride) removal than does TiO2-F and most reported ozonation photocatalysts. The total organic carbon (TOC) removal efficiency reaches 84.4 % within two hours. This work highlights the effect of surface hydroxylation on photocatalytic ozonation and provides ideas for the design of efficient photocatalytic ozonation catalysts.

14.
BMC Psychiatry ; 24(1): 514, 2024 Jul 19.
Artículo en Inglés | MEDLINE | ID: mdl-39030516

RESUMEN

BACKGROUND: In this prospective cohort study, we determined the phenotypic characteristics of children with regressive autism spectrum disorder (ASD) and explored the effects of rehabilitation. METHODS: We recruited 370 children with ASD aged 1.5-7 years. Based on the Regression Supplement Form, the children were assigned to two groups: regressive and non-regressive. The core symptoms and neurodevelopmental levels of ASD were assessed before and after 1 year of behavioral intervention using the Autism Diagnostic Observation Schedule (ADOS), Social Response Scale (SRS), Children Autism Rating Scale (CARS), and Gesell Developmental Scale (GDS). RESULTS: Among the 370 children with ASD, 28.38% (105/370) experienced regression. Regression was primarily observed in social communication and language skills. Children with regressive ASD exhibited higher SRS and CARS scores and lower GDS scores than those with non-regressive ASD. After 1 year of behavioral intervention, the symptom scale scores significantly decreased for all children with ASD; however, a lesser degree of improvement was observed in children with regressive ASD than in those with non-regressive ASD. In addition, the symptom scores of children with regressive ASD below 4 years old significantly decreased, whereas the scores of those over 4 years old did not significantly improve. Children with regressive ASD showed higher core symptom scores and lower neurodevelopmental levels. Nevertheless, after behavioral intervention, some symptoms exhibited significant improvements in children with regressive ASD under 4 years of age. CONCLUSION: Early intervention should be considered for children with ASD, particularly for those with regressive ASD.


Asunto(s)
Trastorno del Espectro Autista , Fenotipo , Humanos , Trastorno del Espectro Autista/rehabilitación , Trastorno del Espectro Autista/complicaciones , Preescolar , Masculino , Femenino , Niño , Estudios Prospectivos , Lactante , Terapia Conductista/métodos
15.
ACS Appl Mater Interfaces ; 16(29): 38466-38477, 2024 Jul 24.
Artículo en Inglés | MEDLINE | ID: mdl-38995996

RESUMEN

Prolonged sitting can easily result in pressure injury (PI) for certain people who have had strokes or spinal cord injuries. There are not many methods available for tracking contact surface pressure and shear force to evaluate the PI risk. Here, we propose a smart cushion that uses two-dimensional force sensors (2D-FSs) to measure the pressure and shear force in the buttocks. A machine learning algorithm is then used to compute the shear stresses in the gluteal muscles, which helps to determine the PI risk. The 2D-FS consists of a ferroelectret coaxial sensor (FCS) unit placed atop a ferroelectret film sensor (FFS) unit, allowing it to detect both vertical and horizontal forces simultaneously. To characterize and calibrate, two experimental approaches are applied: one involves simultaneously applying two perpendicular forces, and one involves applying a single force. To separate the two forces, the 2D-FS is decoupled using a deep neural network technique. Multiple FCSs are embedded to form a smart cushion, and a genetic algorithm-optimized backpropagation neural network is proposed and trained to predict the shear strain in the buttocks to prevent PI. By tracking the danger of PI, the smart cushion based on 2D-FSs may be further connected with home-based intelligent care platforms to increase patient equality for spinal cord injury patients and lower the expense of nursing or rehabilitation care.


Asunto(s)
Aprendizaje Automático , Úlcera por Presión , Úlcera por Presión/prevención & control , Humanos , Nalgas , Medición de Riesgo , Presión , Redes Neurales de la Computación , Algoritmos
17.
Int J Biol Macromol ; 275(Pt 2): 133669, 2024 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-38971289

RESUMEN

Surface browning of plant-derived fresh-cut products is mainly caused by conversion of the phenolic compounds into o-quinones under tyrosinase catalysis. In this study, the rarely reported complex tannins from Euryale ferox seed shell (ECTs) constituted by the units of 35.60% condensed tannins and 64.40% hydrolysable tannins were shown to suppress the activity of tyrosinase efficiently, supporting the exploitation of ECTs into novel anti-browning agents. However, the utilization of ECTs in food preservation is often restricted because of their chemical instability to external environment. Further fabrication of nanoliposomes loaded with ECTs (ECTs-NLs) herein was carried out to improve the stability of ECTs. DLS, TEM, FTIR, DSC and XRD confirmed that ECTs were encapsulated into nanoliposomes successfully, and ECTs-NLs appeared as vesicle-like spherical morphology with favorable encapsulation efficiency, uniform particle size distribution and negative zeta-potential. The resulting ECTs-NLs were relatively stable in the dark at 4 °C. Nanoliposomal encapsulation significantly enhanced ECTs stability, thus protecting inhibitory effect of ECTs against tyrosinase. Furthermore, anti-browning evaluation proved that ECTs-NLs had distinct advantages over free ECTs in alleviating surface browning of fresh-cut asparagus lettuces. These results suggested that nanoliposomes were effective in stabilizing ECTs and ECTs-NLs could be potentially applied to the fresh-cut food industry.


Asunto(s)
Asparagus , Liposomas , Monofenol Monooxigenasa , Semillas , Taninos , Liposomas/química , Semillas/química , Asparagus/química , Taninos/química , Monofenol Monooxigenasa/antagonistas & inhibidores , Nanopartículas/química , Tamaño de la Partícula , Nymphaeaceae/química
18.
J Mol Model ; 30(8): 259, 2024 Jul 08.
Artículo en Inglés | MEDLINE | ID: mdl-38977581

RESUMEN

CONTEXT: This study explores the impact of deformation on the electrical and optical characteristics of monolayer cadmium telluride (MoTe2) with vacancies, using the foundational principles of density functional theory. It was discovered that both strain and imperfections alter the electrical characteristics of monolayer MoTe2. Under VTe-MoTe2, a direct-to-indirect band-gap transition occurs. In DTe-MoTe2, the band-gap value reduces dramatically, the conduction band changes downward, and the carrier concentration rises. The DVTe-induced band gap state is closer to the Fermi energy level than the VTe-induced band gap state. In this paper, DTe-MoTe2 is chosen for tensile deformation. The results show that the band-gap value tends to decrease by increasing tensile deformation. When the stretching value reaches 10%, the lower bound of the conduction band and the top of the valence band overlap, and the system is converted from a semiconductor to a metal. Considering the density of states, the missing state MoTe2 is mainly contributed by the participation of Te-s, Te-p, and Mo-d orbitals. In terms of optical qualities, the absorption and reflection peaks are red-shifted and blue-shifted, respectively. It is hoped that these effects on the optoelectronic properties will be widely applied. METHODS: In this study, we utilize the generalized gradient approximation plane-wave pseudopotential method, incorporating Perdew-Burke Ernzerhof (PBE) generalized functions and following the fundamental principles of the density functional theory framework. A 3 × 3 × 1 supercell was constructed as an undoped model based on a MoTe2 monolayer, which consists of 9 Mo atoms and 18 Te atoms. The vacuum flat plate was set to 15 Å along the z-direction to avoid interactions between the monolayers. For electronic structure calculations, the energy cutoff was set to 450 eV. Each model's computational process and structural optimization were carried out using the Monkhorst-Pack specialized K-point sampling approach. Crystal optimization computations used a 3 × 3 × 1 Monkhorst-Pack K-point grid for molybdenum ditelluride monolayers and a 9 × 9 × 1 K-point grid for electronic system analysis, analyzing state density and optical characteristics, respectively. For the structural optimization, the convergence requirements for maximum force, maximum atom displacement, maximum stress, and energy change were defined at 0.03 eV/Å, 0.001 Å, 0.05 Gpa, and 1.0 × 10-5 eV/atom, respectively.

19.
Angew Chem Int Ed Engl ; : e202410596, 2024 Jul 19.
Artículo en Inglés | MEDLINE | ID: mdl-39031951

RESUMEN

Selective CO2 photoreduction to value-added multi-carbon (C2+) feedstocks, such as C2H4, holds great promise in direct solar-to-chemical conversion for a carbon-neutral future. Nevertheless, the performance is largely inhibited by the high energy barrier of C-C coupling process, thereby leading to C2+ products with low selectivity. Here we report that through facile surface immobilization of a 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIM-BF4) ionic liquid, plasmonic Cu nanowires could enable highly selective CO2 photoreduction to C2H4 product. At an optimal condition, the resultant plasmonic photocatalyst exhibits C2H4 production with selectivity up to 96.7% under 450 nm monochromatic light irradiation, greatly surpassing its pristine Cu counterpart. Combined in situ spectroscopies and computational calculations unravel that the addition of EMIM-BF4 ionic liquid modulates the local electronic structure of Cu, resulting in its enhanced adsorption strength of *CO intermediate and significantly reduced energy barrier of C-C coupling process. This work paves new path for Cu surface plasmons in selective artificial photosynthesis to targeted products.

20.
Front Pharmacol ; 15: 1309540, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38948470

RESUMEN

Background: Few studies have analysed oxaliplatin-induced adverse events (ADEs) in the immune system and skin and subcutaneous tissues through pharmacovigilance. We used this approach to analyse the risk of such ADEs when oxaliplatin combined with immune checkpoint inhibitors (ICIs). Methods: We evaluated the association between oxaliplatin and ADEs in the immune system and skin and subcutaneous tissues using the reporting odd ratio (ROR) for mining the ADE report signals in the FDA Adverse Event Reporting System database. Risk factors were analyzed using a binary logistic regression analysis using the sex and age of the patients. Results: There were 40,474 reports of oxaliplatin as primary suspect drug or second suspect drug. The signal intensities of ADEs such as type II hypersensitivity, type I hypersensitivity, type III immune complex-mediated reaction, anaphylactoid shock and cytokine release syndrome were high in PTs classified by SOC as immune system disorders; in the PTs classified as skin and subcutaneous tissue disorders by SOC, the signal intensities of ADEs such as skin toxicity, skin reaction, rash maculo-papular and skin fissures were higher. In the risk assessment between the two groups, rash showed an increased risk in the oxaliplatin-ICI group, with an OR of 1.96. Nivolumab in combination with oxaliplatin had an OR of 2.196 and an adjusted OR of 2.231. Combined with pembrolizumab, OR was 2.762 and the adjusted OR was 2.678. Conclusion: Type II hypersensitivity shows a stronger pharmacovigilance signal. Oxaliplatin in combination with nivolumab or pembrolizumab has been shown to increase the risk of rash.

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