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1.
Brief Bioinform ; 24(2)2023 03 19.
Artigo em Inglês | MEDLINE | ID: mdl-36917170

RESUMO

Metagenomic sequencing (mNGS) is a powerful diagnostic tool to detect causative pathogens in clinical microbiological testing owing to its unbiasedness and substantially reduced costs. Rapid and accurate classification of metagenomic sequences is a critical procedure for pathogen identification in dry-lab step of mNGS test. However, clinical practices of the testing technology are hampered by the challenge of classifying sequences within a clinically relevant timeframe. Here, we present GPMeta, a novel GPU-accelerated approach to ultrarapid pathogen identification from complex mNGS data, allowing users to bypass this limitation. Using mock microbial community datasets and public real metagenomic sequencing datasets from clinical samples, we show that GPMeta has not only higher accuracy but also significantly higher speed than existing state-of-the-art tools such as Bowtie2, Bwa, Kraken2 and Centrifuge. Furthermore, GPMeta offers GPMetaC clustering algorithm, a statistical model for clustering and rescoring ambiguous alignments to improve the discrimination of highly homologous sequences from microbial genomes with average nucleotide identity >95%. GPMetaC exhibits higher precision and recall rate than others. GPMeta underlines its key role in the development of the mNGS test in infectious diseases that require rapid turnaround times. Further study will discern how to best and easily integrate GPMeta into routine clinical practices. GPMeta is freely accessible to non-commercial users at https://github.com/Bgi-LUSH/GPMeta.


Assuntos
Metagenoma , Microbiota , Sequenciamento de Nucleotídeos em Larga Escala/métodos , Metagenômica/métodos , Sensibilidade e Especificidade
2.
Chemistry ; 30(20): e202400038, 2024 Apr 05.
Artigo em Inglês | MEDLINE | ID: mdl-38287792

RESUMO

The harpoon mechanism has been a milestone in molecular reaction dynamics. Until now, the entity from which electron harpooning occurs has been either alkali metal atoms or non-metallic analogs in their excited states. In this work, we demonstrate that a common organic molecule, octamethylcalix[4] pyrrole (omC4P), behaves just like alkali metal atoms, enabling the formation of charge-separated ionic bonding complexes with halogens omC4P+ ⋅ X- (X=F-I, SCN) via the harpoon mechanism. Their electronic structures and chemical bonding were determined by cryogenic photoelectron spectroscopy of the corresponding anions and confirmed by theoretical analyses. The omC4P+ ⋅ X- could be visualized to form from the reactants omC4P+X via electron harpooning from omC4P to X at a distance defined by the energy difference between the ionization potential of omC4P and electron affinity of X.

3.
Eur J Clin Pharmacol ; 80(1): 11-37, 2024 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-37934204

RESUMO

PURPOSE: To develop a population pharmacokinetic (PPK) model for methotrexate (MTX) dosage for all ages, assess the association between concentration and clearance, and determine covariates affecting MTX disposition. METHODS: We compared MTX PK profiles among neonates, children, and adults by performing a systematic literature search for published population MTX models and conducted a Monte Carlo-based meta-analysis. Subsequently, we evaluated study quality and covariates significantly affecting dosage regimens and compared LDMTX and HDMTX PK profiles. RESULTS: Of the total 40 studies included, 34 were HDMTX, and six were LDMTX studies. For HDMTX, three studies involving neonates reported estimated apparent clearances (median, range) of 0.53 (0.27-0.77) L/kg/h; for 14 studies involving children, 0.23 (0.07-0.23) L/kg/h; and for 13 involving adults, 0.11 (0.03-0.22) L/kg/h. Neonates had a higher volume of distribution than children and adults. For LDMTX studies, apparent clearance was 0.085 (0.05-1.68) L/kg/h, and volume of distribution was 0.25 (0.018-0.47) L/kg, lower than those of HDMTX studies, with large between-subject variability. Bodyweight significantly influenced apparent clearance and volume of distribution, whereas renal function mainly influenced clearance. Mutations in certain genes reduced MTX clearance by 8-35.3%, whereas those in others increased it by 15-48%. Body surface area (BSA) significantly influenced apparent clearance with a median reduction of 51% when BSA increased in pediatric patients. CONCLUSIONS: Methotrexate dosage regimens were primarily based on body surface area and renal function. Further studies are needed to evaluate MTX pharmacokinetics and pharmacodynamics in both children (especially infants) and adults.


Assuntos
Antimetabólitos Antineoplásicos , Metotrexato , Adulto , Lactente , Recém-Nascido , Humanos , Criança
4.
J Phys Chem A ; 128(17): 3361-3369, 2024 May 02.
Artigo em Inglês | MEDLINE | ID: mdl-38651632

RESUMO

Despite being an important closo-borate in condensed phase boron chemistry, isolated [B10H10]2- is electronically unstable and has never been detected in the gas phase. Herein, we report a successful capture of this fleeting species through binding with an octamethylcalix[4]pyrrole (omC4P) molecule to form a stable gaseous omC4P·[B10H10]2- complex and its characterizations utilizing negative ion photoelectron spectroscopy (NIPES). The recorded NIPE spectrum, contributed by both omC4P and [B10H10]2-, is deconvoluted by subtracting the omC4P contribution to yield a [B10H10]2- spectrum. The obtained [B10H10]2- spectrum consists of four major bands spanning the electron binding energy (EBE) range from 1 to 5 eV, with the EBE gaps matching excellently with the energy intervals of computed high-lying occupied molecular orbitals of the [B10H10]2- dianion. This study showcases a generic method to utilize omC4P to capture unstable multiply charged anions in the gas phase for experimental determination of their electronic structures.

5.
J Chem Phys ; 160(5)2024 Feb 07.
Artigo em Inglês | MEDLINE | ID: mdl-38341690

RESUMO

We present a joint experimental and computational study on the geometric and electronic structures of deprotonated sulfamic acid (SA) clusters [(SA)n-H]- (n = 1, 2) employing negative ion photoelectron spectroscopy and high-level ab initio calculations. The photoelectron spectra provide the vertical/adiabatic detachment energy (VDE/ADE) of the sulfamate anion (SM-) H2N●SO3- at 4.85 ± 0.05 and 4.58 ± 0.08 eV, respectively, and the VDE and ADE of the SM-●SA dimer at 6.41 ± 0.05 and 5.87 ± 0.08 eV, respectively. The significantly increased electron binding energies of the dimer confirm the enhanced electronic stability upon the addition of one SA molecule. The CCSD(T)-predicted VDEs/ADEs agree excellently with the experimental data, confirming the identified structures as the most stable ones. Two types of dimer isomers possessing different hydrogen bonding (HB) motifs are identified, corresponding to SM- binding to a zwitterionic SA (SM-●SAz) and a canonical SA (SM-●SAc), respectively. Two N-H⋯O HBs and one superior O-H⋯O HB are formed in the lowest-lying SM-●SAc, while SM-●SAz has three moderate N-H⋯O HBs, with the former being 4.71 kcal/mol more stable. Further theoretical analyses reveal that the binding strength advantage of SM-●SAc over SM-●SAz arises from its significant contributions of orbital interactions between fragments, illustrating that sulfamate strongly interacts with its parent SA acid and preferably chooses the canonical SA in the subsequent cluster formations. Given the prominent presence of SA, this study provides the first evidence that the canonical dimer model of sulfamic acid should exist as a superior configuration during cluster growth.

6.
J Chem Phys ; 160(5)2024 Feb 07.
Artigo em Inglês | MEDLINE | ID: mdl-38341708

RESUMO

We launched a combined negative ion photoelectron spectroscopy and multiscale theoretical investigation on the geometric and electronic structures of a series of acetonitrile-solvated dodecaborate clusters, i.e., B12H122-·nCH3CN (n = 1-4). The electron binding energies of B12H122-·nCH3CN are observed to increase with cluster size, suggesting their enhanced electronic stability. B3LYP-D3(BJ)/ma-def2-TZVP geometry optimizations indicate each acetonitrile molecule binds to B12H122- via a threefold dihydrogen bond (DHB) B3-H3 ⁝⁝⁝ H3C-CN unit, in which three adjacent nucleophilic H atoms in B12H122- interact with the three methyl hydrogens of acetonitrile. The structural evolution from n = 1 to 4 can be rationalized by the surface charge redistributions through the restrained electrostatic potential analysis. Notably, a super-tetrahedral cluster of B12H122- solvated by four acetonitrile molecules with 12 DHBs is observed. The post-Hartree-Fock domain-based local pair natural orbital- coupled cluster singles, doubles, and perturbative triples [DLPNO-CCSD(T)] calculated vertical detachment energies agree well with the experimental measurements, confirming the identified isomers as the most stable ones. Furthermore, the nature and strength of the intermolecular interactions between B12H122- and CH3CN are revealed by the quantum theory of atoms-in-molecules and the energy decomposition analysis. Ab initio molecular dynamics simulations are conducted at various temperatures to reveal the great kinetic and thermodynamic stabilities of the selected B12H122-·CH3CN cluster. The binding motif in B12H122-·CH3CN is largely retained for the whole halogenated series B12X122-·CH3CN (X = F-I). This study provides a molecular-level understanding of structural evolution for acetonitrile-solvated dodecaborate clusters and a fresh view by examining acetonitrile as a real hydrogen bond (HB) donor to form strong HB interactions.

7.
Oral Dis ; 30(2): 551-561, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-36648372

RESUMO

OBJECTIVE: The present study identified potentially pivotal miRNAs contributing to chondrogenic differentiation in temporomandibular joint suffering abnormal stress. MATERIALS AND METHODS: Sprague-Dawley rats were randomly divided into control and experimental unilateral mastication (EUM) group. Bone micro-structure parameters was detected by micro-CT, and FGF-1 and MMP-1 expression was examined by immunohistochemistry. Differentially expressed miRNAs of bilateral condyle cartilage were screened via miRNA microarray at 4- and 8-week EUM, then further verified using quantitative reverse-transcription PCR. Over-expression of five differentially expressed miRNAs in chondrocytes was triggered by transfecting miRNA mimics. The expression of MMP-13, Col-II, OPN, and Runx2 was verified by western blotting. RESULTS: Expressions of FGF-1 and MMP-1 in right condyles gradually increased from 2 to 6 weeks after EUM. A total of 20 differentially expressed miRNAs were regulated by EUM, which related to cell proliferation, invasion, and osteoblast differentiation pathways. The over-expression of miR-148a-3p and miR-1-3p led to down-regulation of Col-II, while MMP-13 and Runx2 were up-regulated by induction of hypotrophic differentiation or IL-1ß stimulation. These findings suggested that miR-148a-3p and miR-1-3p promote chondrogenic differentiation. CONCLUSIONS: Several pivotal miRNAs were found to be related to chondrogenic differentiation, which provides novel insight into pathogenic mechanisms of cartilage homeostasis.


Assuntos
MicroRNAs , Ratos , Animais , MicroRNAs/genética , Subunidade alfa 1 de Fator de Ligação ao Core , Metaloproteinase 13 da Matriz/genética , Metaloproteinase 1 da Matriz , Fator 1 de Crescimento de Fibroblastos , Mastigação , Ratos Sprague-Dawley , Cartilagem/metabolismo , Homeostase
8.
Small ; 19(14): e2206933, 2023 Apr.
Artigo em Inglês | MEDLINE | ID: mdl-36631285

RESUMO

The large-scale synthesis of high-quality boron nitride nanotubes (BNNTs) has attracted considerable interests due to their applications in nanocomposites, thermal management, and so on. Despite decades of development, efficient preparation of high-quality BNNTs, which relies on the effective design of precursors and catalysts and deep insights into the catalytic mechanisms, is still urgently needed. Here, a self-catalytic process is designed to grow high-quality BNNTs using ternary W-B-Li compounds. W-B-Li compounds provide boron source and catalyst for BNNTs growth. High-quality BNNTs are successfully obtained via this approach. Density functional theory-based molecular dynamics (DFT-MD) simulations demonstrate that the Li intercalation into the lattice of W2 B5 promotes the formation of W-B-Li liquid and facilitates the compound evaporation for efficient BNNTs growth. This work demonstrates a high-efficient self-catalytic growth of high-quality BNNTs via ternary W-B-Li compounds, providing a new understanding of high-quality BNNTs growth.

9.
Chemphyschem ; 24(8): e202200835, 2023 Apr 17.
Artigo em Inglês | MEDLINE | ID: mdl-36622739

RESUMO

Historically, Dewar-Chatt-Duncanson (DCD) model is a heuristic device to advance the development of organometallic chemistry and deepen our understanding of the metal-ligand bonding nature. Zeise's ion, the first man-made organometallic compound and a quintessential transition metal-olefin complex, was qualitatively explained using the DCD bonding scheme in 1950s. In this work, we quantified the explicit contributions of the σ donation and π back-donation to the metal-ligand bonding in Zeise and its family ions, [PtX3 L]- (X=F, Cl, Br, I, and At; L=C2 H4 , CO, and N2 ), using state-of-the-art quantum chemical calculations and energy decomposition analysis. The relative importance of the σ donation and π back-donation depends on both X and L, with [PtCl3 (C2 H4 )]- being a critical case in which the σ donation is marginally weaker than the π back-donation. The changes along this series are controlled by the energy levels of the correlated molecular orbitals of PtX3 - and ligand L. This study deepens our understanding of the bonding properties for transition metal complexes beyond the qualitative description of the DCD model.

10.
Phys Chem Chem Phys ; 25(37): 25810-25817, 2023 Sep 27.
Artigo em Inglês | MEDLINE | ID: mdl-37724455

RESUMO

A multitude of applications related to perhydroxylated closo-dodecaborate B12(OH)122- in the condensed phase are inseparable from the fundamental mechanisms underlying the high water orientation selectivity based on the base B12(OH)122-. Herein, we directly compare the structural evolution of water clusters, ranging from monomer to hexamer, oriented by functional groups in the bases B12H122-, B12H11OH2- and B12(OH)122- using multiple theoretical methods. A significant revelation is made regarding B12(OH)122-: each additional water molecule is locked into the intramolecular hydrogen bond B-O-H ternary ring in an embedded form. This new pattern of water cluster growth suggests that B-(H-O)⋯H-O interactions prevail over the competition from water-hydrogen bonds (O⋯H-O), distinguishing it from the behavior observed in B12H122- and B12H11OH2- bases, in which competition arises from a mixed competing model involving dihydrogen bonds (B-H⋯H-O), conventional hydrogen bonds (B-(H-O)⋯H-O) and water hydrogen bonds (O⋯H-O). Through aqueous solvation and ab initio molecular dynamics analysis, we further demonstrate the largest water clusters in the first hydrated shell with exceptional thermodynamic stability around B12(OH)122-. These findings provide a solid scientific foundation for the design of boron cluster chemistry incorporating hydroxyl-group-modified borate salts with potential implications for various applications.

11.
J Phys Chem A ; 127(42): 8828-8833, 2023 Oct 26.
Artigo em Inglês | MEDLINE | ID: mdl-37844075

RESUMO

Negative ion photoelectron spectra at 20 K along with ab initio [CCSD(T)] and M06-2X density functional theory calculations are reported for a series of six basic and nucleophilic pyridine derivatives with an anionic substituent [i.e., 3- and 4-PyrBX3-, where X = F, 4-t-BuC6H4, 4-MeOC6H4, and 3,5-(MeO)2C6H3]. Vertical detachment energies (VDEs) of these charge-activated reagents span from 4.50-5.85 eV and are well reproduced by M06-2X/aug-cc-pVTZ and CCSD(T)/maug-cc-pVTZ computations. Surprisingly, the VDEs are found to correlate with the SN2 reactivity of the PPh4+ salts of the substituted pyridine anions with 1-iodooctane in dichloromethane. This provides an experimental measure of the nucleophilicity of these charge-activated anions, which represent a new class of chemical reagent.

12.
J Chem Phys ; 159(3)2023 Jul 21.
Artigo em Inglês | MEDLINE | ID: mdl-37466228

RESUMO

We report a joint negative ion photoelectron spectroscopy (NIPES) and quantum chemical computational study on glycine-chloride/bromide complexes (denoted Gly·X-, X = Cl/Br) in close comparison to the previously studied Gly·I- cluster ion. Combining experimental NIPE spectra and theoretical calculations, various Gly·X- complexes were found to adopt the same types of low-lying isomers, albeit with different relative energies. Despite more congested spectral profiles for Gly·Cl- and Gly·Br-, spectral assignments were accomplished with the guidance of the knowledge learned from Gly·I-, where a larger spin-orbit splitting of iodine afforded well-resolved, recognizable spectral peaks. Three canonical plus one zwitterionic isomer for Gly·Cl- and four canonical conformers for Gly·Br- were experimentally identified and characterized in contrast to the five canonical ones observed for Gly·I- under similar experimental conditions. Taken together, this study investigates both genericity and variations in binding patterns for the complexes composed of glycine and various halides, demonstrating that iodide-tagging is an effective spectroscopic means to unravel diverse ion-molecule binding motifs for cluster anions with congested spectral bands by substituting the respective ion with iodide.

13.
Clin Exp Hypertens ; 45(1): 2186319, 2023 Dec 31.
Artigo em Inglês | MEDLINE | ID: mdl-36890708

RESUMO

Endothelial pyroptosis is a pathological mechanism of atherosclerosis (AS). Circular RNAs (circRNAs) are vital in AS progression by regulating endothelial cell functions. The study aimed to explore whether circ-USP9× regulated pyroptosis of endothelial cell to involve in AS development and the molecular mechanism. Pyroptosis was determined using lactate dehydrogenase (LDH) assay, enzyme linked immunosorbent assay (ELISA), flow cytometry, propidium iodide (PI) staining assay, and western blot. The mechanism of circ-USP9× was determined using RNA pull-down and RNA binding protein immunoprecipitation (RIP) assays. Results showed that circ-USP9× was upregulated in AS and oxidized low-density lipoprotein (ox-LDL)-treated human umbilical vein endothelial cells (HUVECs). Knockdown of circ-USP9× suppressed ox-LDL induced pyroptosis of HUVECs. Mechanically, circ-USP9× could bind to EIF4A3 in the cytoplasm. Moreover, EIF4A3 was bound to GSDMD and further affects GSDMD stability. Overexpression of EIF4A3 rescued cell pyroptosis induced by circ-USP9× depletion. In short, circ-USP9× interacted with EIF4A3 to enhance GSDMD stability, thus further promoting ox-LDL-induced pyroptosis of HUVECs. These findings suggested that circ-USP9× participates in AS progression and may be a potential therapeutic target for AS.


Assuntos
Aterosclerose , MicroRNAs , Humanos , Apoptose , Aterosclerose/genética , Proliferação de Células , RNA Helicases DEAD-box , Ensaio de Imunoadsorção Enzimática , Fator de Iniciação 4A em Eucariotos , Células Endoteliais da Veia Umbilical Humana , L-Lactato Desidrogenase , Lipoproteínas LDL/farmacologia , Proteínas de Ligação a Fosfato/genética , Proteínas Citotóxicas Formadoras de Poros , Piroptose
14.
Int J Mol Sci ; 24(2)2023 Jan 14.
Artigo em Inglês | MEDLINE | ID: mdl-36675196

RESUMO

L-cysteine S-sulfate, Cys-SSO3H, and their derivatives play essential roles in biological chemistry and pharmaceutical synthesis, yet their intrinsic molecular properties have not been studied to date. In this contribution, the deprotonated anion [cysS-SO3]- was introduced in the gas phase by electrospray and characterized by size-selected, cryogenic, negative ion photoelectron spectroscopy. The electron affinity of the [cysS-SO3]• radical was determined to be 4.95 ± 0.10 eV. In combination with theoretical calculations, it was found that the most stable structure of [cysS-SO3]- (S1) is stabilized via three intramolecular hydrogen bonds (HBs); i.e., one O-H⋯⋯N between the -COOH and -NH2 groups, and two N-H⋯⋯O HBs between -NH2 and -SO3, in which the amino group serves as both HB acceptor and donor. In addition, a nearly iso-energetic conformer (S2) with the formation of an O-H⋯⋯N-H⋯⋯O-S chain-type binding motif competes with S1 in the source. The most reactive site of the molecule susceptible for electrophilic attacks is the linkage S atom. Theoretically predicted infrared spectra indicate that O-H and N-H stretching modes are the fingerprint region (2800 to 3600 cm-1) to distinguish different isomers. The obtained information lays out a foundation to better understand the transformation and structure-reactivity correlation of Cys-SSO3H in biologic settings.


Assuntos
Cisteína , Sulfatos , Domínio Catalítico , Elétrons , Ânions
15.
J Environ Manage ; 332: 117417, 2023 Apr 15.
Artigo em Inglês | MEDLINE | ID: mdl-36739775

RESUMO

Over the years, due to the climate crisis, sustainable economic growth and biodiversity protection have been increasingly promoted. Scientists, researchers, and experts in the field of sustainable development highlighted that bio-based restoration of ecosystems and responsible management of existing resources are needed to meet the needs of future generations. This paper discusses some of the latest developments in three main areas of sustainability, i.e., energy, water and environment, that emerged from the "16th Sustainable Development of Energy, Water and Environment Systems Conference - SDEWES 2021". The purpose of this introduction article is to briefly review the articles included in this Virtual Special Issue. As such, it acts as an editorial paper for the virtual special issue of the Journal of Environmental Management, dedicated to the SDEWES 2021 conference.


Assuntos
Conservação dos Recursos Naturais , Ecossistema , Desenvolvimento Sustentável , Clima , Água
16.
J Environ Manage ; 344: 118619, 2023 Oct 15.
Artigo em Inglês | MEDLINE | ID: mdl-37467518

RESUMO

The degradable protective articles made of thermoplastic polyvinyl alcohol (TPVA) are widely used in nuclear power plants, and they are thermally decomposed after use to reduce solid waste. However, in the real decomposition of TPVA, the temperature in the oxidation reactor is not self-sustaining; as a result, the degradation products contain a lot of CO, resulting in more pollution and energy waste. In this paper, jet stirred reactor (JSR) and Chemkin software were used to study the reaction kinetics characteristics of the oxidation process of degradation products from TPVA in the range of 550 °C-700 °C. Both experiments and kinetic simulation show that a higher average temperature of the oxidation reactor is needed to achieve lower CO emissions. When using 5% or 10% TPVA degradation solution, the average temperature should not befall below 625 °C or 675 °C. The corresponding residence time should be greater than 6 s and 5 s respectively. The combination of research findings and engineering practice provides great help to the optimization of the actual work process.


Assuntos
Temperatura Alta , Álcool de Polivinil , Temperatura , Simulação por Computador , Oxirredução
17.
J Environ Manage ; 344: 118498, 2023 Oct 15.
Artigo em Inglês | MEDLINE | ID: mdl-37384983

RESUMO

Coal gasification is an effective way to use coal cleanly and efficiently, and coal gasification fine slag is a by-product of coal gasification with high carbon content, large specific surface area, developed pore structure and large output during production. At present, combustion has become an effective way to dispose of coal gasification fine slag on a large scale, and the coal gasification fine slag after combustion treatment can be further used for construction raw materials. In this paper, the emission characteristics of gas-phase pollutants and particulate matter under different combustion temperatures (900 °C, 1100 °C, 1300 °C) and combustion atmosphere (5%, 10%, 21% O2 concentration) are studied with the drop tube furnace experimental system. By co-firing different proportions of coal gasification fine slag (10%, 20%, 30%) and raw coal, the pollutants formation law under co-firing conditions is studied. Scanning electron microscopy-energy spectroscopy (SEM-EDS) is used to characterize the apparent morphology and elemental composition of particulate samples. The measurement results of gas-phase pollutants show that the increase of furnace temperature and O2 concentration can effectively promote combustion and improve burnout characteristics, but the emission of gas-phase pollutants increases. A certain proportion (10%-30%) of coal gasification fine slag is added to the raw coal, which reduces the total emission of gas-phase pollutants (NOx and SOx). Studies on the characteristics of particulate matter formation show that co-firing with coal gasification fine slag in raw coal can effectively reduce submicron particle emission, and the lower fine particle emission is also detected at lower furnace temperature and oxygen concentration. The element analysis of particulate matter formation shows that the Fe, Si and S elements content of submicron particle generated by YL (the coal gasification fine slag generated by water slurry furnace in of Shaanxi Extended China Coal Yulin Energy Chemical Co., Ltd) sample increases significantly with the increase of furnace temperature and O2 concentration, which is the main influencing factor for the increase of submicron particle. With the increase of the mixing ratio of YL sample, the content of major elements such as Fe, K and Mg of submicron particle decreases significantly, which is an important reason why the amount of the submicron particle decreases.


Assuntos
Poluentes Atmosféricos , Poluentes Ambientais , Carvão Mineral/análise , Temperatura , Material Particulado/análise , Poluentes Atmosféricos/análise , Poluentes Ambientais/análise
18.
J Environ Manage ; 347: 119125, 2023 Dec 01.
Artigo em Inglês | MEDLINE | ID: mdl-37816278

RESUMO

The gaseous elemental mercury (Hg0) emitted from coal-fired flue gas is extremely harmful to the atmospheric environment and human health. In this study, a 2D/2D Bi2MoO6(2 0 0)/g-C3N4 heterojunction photocatalyst was synthesized and exhibited a high visible-light driven Hg0 removal efficiency up to 99.5% in an atmosphere consisting of N2, O2 (6%), CO2 (12%), NO (100 ppm), SO2 (800 ppm), and H2O (5%). The introduction of surfactant CTAB led to further exposure of the highly active (2 0 0) crystal facet of Bi2MoO6, with a higher reactive oxygen species ratio than the original mainly exposed (1 3 1) crystal facet, and inhibited the agglomeration of Bi2MoO6, thereby greatly reducing the micro-thickness and improving the specific surface area. The smaller thickness effectively promoted the separation of photoinduced carriers and the speed of transfer to the interface. Additionally, through EPR characterization and work function calculation, we observed that the change in the exposed crystal facet regulated the Fermi level of Bi2MoO6 nanosheets, altering the direction of the built-in electric field at the interface with g-C3N4. This formation of an S-scheme 2D/2D Bi2MoO6(2 0 0)/g-C3N4 heterostructure further facilitated the recombination of unintentional carriers and strengthened the separation and catalysis of effective photogenerated carriers. To a certain extent, this work provides a guidance for the research of photocatalysis to achieve efficient and sustainable mercury removal from coal-fired flue gas.


Assuntos
Mercúrio , Humanos , Catálise , Luz , Carvão Mineral
19.
Molecules ; 28(17)2023 Aug 31.
Artigo em Inglês | MEDLINE | ID: mdl-37687208

RESUMO

With the swift advancement of the wearable electronic devices industry, the energy storage components of these devices must possess the capability to maintain stable mechanical and chemical properties after undergoing multiple bending or tensile deformations. This circumstance has expedited research efforts toward novel electrode materials for flexible energy storage devices. Nonetheless, among the numerous materials investigated to date, the incorporation of metal current collectors or insulative adhesives remains requisite, which entails additional costs, unnecessary weight, and high contact resistance. At present, biomass-derived flexible architectures stand out as a promising choice in electrochemical energy device applications. Flexible self-supporting properties impart a heightened mechanical performance, obviating the need for additional binders and lowering the contact resistance. Renewable, earth-abundant biomass endows these materials with cost-effectiveness, diversity, and modulable chemical properties. To fully exploit the application potential in biomass-derived flexible carbon architectures, understanding the latest advancements and the comprehensive foundation behind their synthesis assumes significance. This review delves into the comprehensive analysis of biomass feedstocks and methods employed in the synthesis of flexible self-supporting carbon electrodes. Subsequently, the advancements in their application in energy storage devices are elucidated. Finally, an outlook on the potential of flexible carbon architectures and the challenges they face is provided.

20.
Molecules ; 28(2)2023 Jan 12.
Artigo em Inglês | MEDLINE | ID: mdl-36677836

RESUMO

Hydrogen has the potential to be one of the solutions that can address environmental pollution and greenhouse emissions from traditional fossil fuels. However, high costs hinder its large-scale commercialization, particularly for enabling devices such as proton exchange membrane fuel cells (PEMFCs). The precious metal Pt is indispensable in boosting the oxygen reduction reaction (ORR) in cathode electrocatalysts from the most crucial component, i.e., the membrane electrode assembly (MEA). MEAs account for a considerable amount of the entire cost of PEMFCs. To address these bottlenecks, researchers either increase Pt utilization efficiency or produce MEAs with enhanced performance but less Pt. Only a few reviews that explain the approaches are available. This review summarizes advances in designing nanocatalysts and optimizing the catalyst layer structure to achieve low-Pt loading MEAs. Different strategies and their corresponding effectiveness, e.g., performance in half-cells or MEA, are summarized and compared. Finally, future directions are discussed and proposed, aiming at affordable, highly active, and durable PEMFCs.

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