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1.
J Phys Chem Lett ; : 5923-5934, 2024 May 29.
Artigo em Inglês | MEDLINE | ID: mdl-38809779

RESUMO

The implementation of energy-saving policies has stimulated intensive interest in exploring self-powered optoelectronic devices. The 2D p-n homojunction exhibits effective generation and separation of carriers excited by light, realizing lower power consumption and higher performance photodetectors. Here, a self-powered photodetector with high performance is fabricated based on an F4-TCNQ localized molecular-doped lateral InSe homojunction. Compared with the intrinsic InSe photodetector, the switching light ratio (Ilight/Idark) of the p-n homojunction device can be enhanced by 2.2 × 104, and the temporal response is also dramatically improved to 24/30 µs. Benefiting from the built-in electric field, due to the formation of an InSe p-n homojunction after partial doping of F4-TCNQ on InSe, the device possesses a high responsivity (R) of 93.21 mA/W, with a specific detectivity (D*) of 1.14 × 1011 Jones. These results suggest a promising approach to get a lateral InSe p-n homojunction and reveal the potential application of the device for next generation low-consumption photodetectors.

2.
J Sci Food Agric ; 2024 Apr 17.
Artigo em Inglês | MEDLINE | ID: mdl-38629663

RESUMO

BACKGROUND: Oyster polypeptide (OP) is a mixture of oligopeptides extracted from oysters through enzyme lysis, separation, and purification. It is associated with immunomodulatory effects, but the underlying mechanisms are not known. This study therefore combined proton nuclear magnetic resonance (1H-NMR) urinary metabolomics and 16S rRNA gene sequencing of the gut microbiome to determine the immunoprotective mechanisms of OP in rats subjected to cyclophosphamide-induced immunosuppression. RESULTS: Oyster polypeptide restored the body weight and the structure of spleen and thymus in rats with cyclophosphamide-induced immunosuppression. It upregulated the levels of white blood cells (WBCs), hemoglobin (HGB), platelets (PLT), red blood cells (RBCs), immunoglobulin G (IgG), immunoglobulin M (IgM), cytokines such as interleukin­6 (IL-6) and tumor necrosis factor-α (TNF-α), and increased the numbers of CD3+ and CD4+ T cells in the immunosuppressed rats. The 1H-NMR metabolomics results showed that OP significantly reversed the levels of ten metabolites in urine, including 2-oxoglutarate, citrate, dimethylamine, taurine, N-phenylacetylglycine, alanine, betaine, creatinine, uracil, and benzoate. The 16S rRNA gene sequencing results showed that OP restored the gut microbiome homeostasis by increasing the abundance of beneficial bacteria and reducing the abundance of pathogenic bacteria. Finally, a combination of metabolomics and microbiomics found that the metabolism of taurine and hypotaurine, and the metabolism of alanine, aspartate, and glutamate were disturbed, but these metabolic pathways were restored by OP. CONCLUSION: This study demonstrated that OP had immunoprotective effects in rats with cyclophosphamide-induced immunosuppression by restoring key metabolic pathways and the gut microbiome homeostasis. Our findings provide a framework for further research into the immunoregulatory mechanisms of OP and its potential use in drugs and nutritional supplements. © 2024 Society of Chemical Industry.

3.
Phys Chem Chem Phys ; 26(9): 7896-7906, 2024 Feb 28.
Artigo em Inglês | MEDLINE | ID: mdl-38376501

RESUMO

Metallene materials can provide a large number of active catalytic sites for the efficient use of noble metals as catalysts for hydrogen evolution reaction (HER), whereas the intrinsic activity on the surface is insufficient in crystal phase. The amorphous phase with an inherent long-range disorder can offer a rich coordinate environment and charge polarization on the surface is proposed for promoting the intrinsic catalytic activity on the surface of noble metals. Herein, we designed an amorphous RuPd (am-RuPd) structure by the first principles molecular dynamics method. The performance of the acidic HER on am-RuPd can have a huge enhancement due to the free energy change of hydrogen adsorption close to zero. In alkaline conditions, the H2O dissociation energy barrier on am-RuPd is just 0.49 eV, and it is predicted that the alkaline HER performance of am-RuPd will largely exceed that of Pt nanocrystalline sheets. This work provides a strategy for enhancing the intrinsic catalytic activity on the surface and a way to design an efficient HER catalyst based on metallene materials used in both acidic and alkaline conditions.

4.
Nat Commun ; 14(1): 7357, 2023 Nov 14.
Artigo em Inglês | MEDLINE | ID: mdl-37963889

RESUMO

Fibrosis is the progressive accumulation of excess extracellular matrix and can cause organ failure. Fibrosis can affect nearly every organ including kidney and there is no specific treatment currently. Although Epidermal Growth Factor Receptor (EGFR) signaling pathway has been implicated in development of kidney fibrosis, underlying mechanisms by which EGFR itself mediates kidney fibrosis have not been elucidated. We find that EGFR expression increases in interstitial myofibroblasts in human and mouse fibrotic kidneys. Selective EGFR deletion in the fibroblast/pericyte population inhibits interstitial fibrosis in response to unilateral ureteral obstruction, ischemia or nephrotoxins. In vivo and in vitro studies and single-nucleus RNA sequencing analysis demonstrate that EGFR activation does not induce myofibroblast transformation but is necessary for the initial pericyte/fibroblast migration and proliferation prior to subsequent myofibroblast transformation by TGF-ß or other profibrotic factors. These findings may also provide insight into development of fibrosis in other organs and in other conditions.


Assuntos
Nefropatias , Obstrução Ureteral , Animais , Humanos , Camundongos , Receptores ErbB/genética , Receptores ErbB/metabolismo , Fibrose , Rim/metabolismo , Nefropatias/metabolismo , Miofibroblastos/metabolismo , Transdução de Sinais/fisiologia , Obstrução Ureteral/metabolismo
5.
Viruses ; 15(8)2023 07 27.
Artigo em Inglês | MEDLINE | ID: mdl-37631978

RESUMO

Anellovirus (AV) is a ubiquitous virus in the human population. Individuals can be infected with multiple AV genera and species to form a heterogeneous repertoire, termed the anellome. Using advanced methods, we examined the anellomes from 12 paired serum and liver samples, as well as 2701 subjects with different clinical diagnoses. Overall, anellomes are remarkably individualized, with significant among-group differences (Kruskal-Wallis test p = 6.6 × 10-162 for richness and p = 7.48 × 10-162 for Shannon entropy). High dissimilarity scores (beta diversity) were observed between patient groups, except for paired serum and liver samples. At the population level, the relative abundance of combinational AV genus Betatorquevirus (torque teno mini viruses, TTMV), and Gammatorquevirus (torque teno midi viruses, TTMDV) exhibited an exponential distribution with a low bound point at 32%. Defined by this value, the AV TTMV/TTMDV-expanded anellome was significantly enriched among patients with acute liver failure (31.7%) and liver transplantation (40.7%), compared with other patient groups (χ2 test: p = 4.1 × 10-8-3.2 × 10-3). Therefore, anellome heterogeneity may be predictive of clinical outcomes in certain diseases, such as liver disease. The consistency of anellome between paired serum and liver samples indicates that a liquid biopsy approach would be suitable for longitudinal studies to clarify the causality of the AV TTMV/TTMDV-expanded anellome in the outcomes of liver disease.


Assuntos
Anelloviridae , Falência Hepática Aguda , Transplante de Fígado , Humanos , Anelloviridae/genética , Penicilinas
6.
Sci Total Environ ; 893: 164770, 2023 Oct 01.
Artigo em Inglês | MEDLINE | ID: mdl-37301405

RESUMO

Ecosystems provide many benefits to humans, and among them, water supply is crucial for human survival and development. This research focused on the Yangtze River Basin as the research area, quantitatively evaluated the temporal-spatial dynamic changes in the supply and demand of water supply services and determined the spatial relationship between the supply and demand regions of water supply services. We constructed the supply-flow-demand model of water supply service to quantify its flow. In our research, the Bayesian model was used to establish a multiscenario model of the water supply service flow path to simulate it and clarify its spatial flow path, flow direction and flow magnitude from the supply region to the demand region and determine its changing characteristics and driving factors in the basin. The results show that (1) In 2010, 2015 and 2020, the amount of water supply services showed a decreasing trend and was approximately 133.57 × 1012 m3, 129.97 × 1012 m3 and 120.82 × 1012 m3, respectively. (2) From 2010 to 2020, the trend of the cumulative flow of water supply service flow decreased each year and was 59.814 × 1012 m3, 56.930 × 1012 m3, 56.325 × 1012 m3 respectively. (3) Under the multiscenario simulation, the flow path of the water supply service was generally the same. The proportion of the water supply region was the highest under the green environmental protection scenario, at 73.8 %, and the proportion of the water demand region was the highest under the economic development and social progress scenario, at 27.3 %. (4) The provinces and municipalities in the basin were divided into three types of regions according to the matching relationship between supply and demand: catchment region, flow pass-through region and outflow region. The number of outflow regions was lowest, accounting for 23.53 %% of the regions, while the number of flow pass-through regions was the highest, accounting for 52.94 %.

7.
Materials (Basel) ; 16(12)2023 Jun 15.
Artigo em Inglês | MEDLINE | ID: mdl-37374592

RESUMO

Compared to single functional materials, multifunctional materials with magnetism and luminescence are more attractive and promising; Thus, it has become an important subject. In our work, bifunctional Fe3O4/Tb(acac)3phen/polystyrene) microfibers with magnetic and luminescent properties (acac: acetylacetone, phen: 1,10-phenanthroline) were synthesized by simple electrospinning process. The doping of Fe3O4 and Tb(acac)3phen made the fiber diameter larger. The surface of pure polystyrene microfibers and microfibers doped only with Fe3O4 nanoparticles were chapped similar to bark, whereas the surface of the microfibers was smoother after doping with Tb(acac)3phen complexes. The luminescent properties of the composite microfibers were systematically studied in contrast to pure Tb(acac)3phen complexes, including excitation and emission spectra, fluorescence dynamics, and the temperature dependence of intensity. Compared with the pure complexes, the thermal activation energy and thermal stability of composite microfiber was significantly improved, and the luminescence of the unit mass of Tb(acac)3phen complexes in composite microfibers was stronger than that in pure Tb(acac)3phen complexes. The magnetic properties of the composite microfibers were also investigated using hysteresis loops, and an interesting experimental phenomenon was found that the saturation magnetization of the composite microfibers gradually increased with the increase in the doping proportion of terbium complexes.

10.
Adv Sci (Weinh) ; 10(4): e2205605, 2023 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-36382551

RESUMO

Efficient electrocatalytic reactions require a coordinated active center that may provide a properly reaction intermediates adsorption in water splitting. Herein, a Ni active center coordination reconstruction method achieved by multidimensional modulation of phase transition, iodine coordination, and vacancy defects is designed and implemented. This coordination reconstruction results in the successful synthesis of Ni5 P4- x Ix /Ni2 P nanocorals that show outstanding bifunctional catalytic activity due to deep optimization of the adsorption energy. The overpotentials of hydrogen evolution reaction and oxygen evolution reaction at 10 mA cm-2 are 46 and 163 mV, respectively. Only 1.46 V is required to drive alkaline overall water splitting. Novel coordination environment is investigated by electron paramagnetic resonance spectroscopy and extended X-ray absorption fine structure spectroscopy. A 4D integrated material design strategy of "thermodynamic stability-electronic properties-charge transfer-adsorption energy" for water-splitting catalysts is proposed. This coordination reconstruction concept and material design method provide new perspectives for the research of novel catalysts.

11.
Cell Rep ; 41(12): 111840, 2022 12 20.
Artigo em Inglês | MEDLINE | ID: mdl-36543132

RESUMO

Inadequate potassium (K+) consumption correlates with increased mortality and poor cardiovascular outcomes. Potassium effects on blood pressure have been described previously; however, whether or not low K+ independently affects kidney disease progression remains unclear. Here, we demonstrate that dietary K+ deficiency causes direct kidney injury. Effects depend on reduced blood K+ and are kidney specific. In response to reduced K+, the channel Kir4.2 mediates altered proximal tubule (PT) basolateral K+ flux, causing intracellular acidosis and activation of the enzyme glutaminase and the ammoniagenesis pathway. Deletion of either Kir4.2 or glutaminase protects from low-K+ injury. Reduced K+ also mediates injury and fibrosis in a model of aldosteronism. These results demonstrate that the PT epithelium, like the distal nephron, is K+ sensitive, with reduced blood K+ causing direct PT injury. Kir4.2 and glutaminase are essential mediators of this injury process, and we identify their potential for future targeting in the treatment of chronic kidney disease.


Assuntos
Canais de Potássio Corretores do Fluxo de Internalização , Potássio , Potássio/metabolismo , Glutaminase/genética , Glutaminase/metabolismo , Canais de Potássio Corretores do Fluxo de Internalização/metabolismo , Rim/metabolismo , Néfrons/metabolismo
12.
Int J Mol Sci ; 23(19)2022 Oct 03.
Artigo em Inglês | MEDLINE | ID: mdl-36233027

RESUMO

The hydrogen evolution reaction (HER) plays a crucial role in hydrogen gas production. Layers of transition-metal dichalcogenides (TMDs) possess adjustable electronic structures, and TMDs with H-phase structures have been proposed as substitute HER catalysts. Nonetheless, there are few systematic theoretical analyses of the HER catalytic properties of TMDs with T'-phase structures. Using a DFT calculation, we investigated the electrocatalytic properties of W-based dichalcogenides (WS2, WSe2, and WTe2) through defect engineering. It was found that the interaction of H atoms with the basal plane can be tuned using non-metallic atomic doping, especially with P, thereby enhancing catalytic activity. Furthermore, the computation results demonstrated that high P-doping concentrations can enhance the number of active sites and exhibit a suitable ΔGH*.


Assuntos
Hidrogênio , Elementos de Transição , Catálise , Hidrogênio/química , Tungstênio
13.
Nat Commun ; 13(1): 4684, 2022 08 10.
Artigo em Inglês | MEDLINE | ID: mdl-35948530

RESUMO

Obesity and obesity-related health complications are increasing in prevalence. Adipose tissue from obese subjects has low-grade, chronic inflammation, leading to insulin resistance. Adipose tissue macrophages (ATMs) are a source of proinflammatory cytokines that further aggravate adipocyte dysfunction. In response to a high fat diet (HFD), ATM numbers initially increase by proliferation of resident macrophages, but subsequent increases also result from infiltration in response to chemotactic signals from inflamed adipose tissue. To elucidate the underlying mechanisms regulating the increases in ATMs and their proinflammatory phenotype, we investigated the role of activation of ATM epidermal growth factor receptor (EGFR). A high fat diet increased expression of EGFR and its ligand amphiregulin in ATMs. Selective deletion of EGFR in ATMs inhibited both resident ATM proliferation and monocyte infiltration into adipose tissue and decreased obesity and development of insulin resistance. Therefore, ATM EGFR activation plays an important role in adipose tissue dysfunction.


Assuntos
Resistência à Insulina , Tecido Adiposo/metabolismo , Animais , Dieta Hiperlipídica/efeitos adversos , Receptores ErbB/genética , Receptores ErbB/metabolismo , Humanos , Inflamação/metabolismo , Resistência à Insulina/genética , Macrófagos/metabolismo , Camundongos , Camundongos Endogâmicos C57BL , Obesidade/metabolismo
14.
J Clin Invest ; 132(9)2022 05 02.
Artigo em Inglês | MEDLINE | ID: mdl-35499079

RESUMO

Obesity-associated complications are causing increasing morbidity and mortality worldwide. Expansion of adipose tissue in obesity leads to a state of low-grade chronic inflammation and dysregulated metabolism, resulting in insulin resistance and metabolic syndrome. Adipose tissue macrophages (ATMs) accumulate in obesity and are a source of proinflammatory cytokines that further aggravate adipocyte dysfunction. Macrophages are rich sources of cyclooxygenase (COX), the rate limiting enzyme for prostaglandin E2 (PGE2) production. When mice were fed a high-fat diet (HFD), ATMs increased expression of COX-2. Selective myeloid cell COX-2 deletion resulted in increased monocyte recruitment and proliferation of ATMs, leading to increased proinflammatory ATMs with decreased phagocytic ability. There were increased weight gain and adiposity, decreased peripheral insulin sensitivity and glucose utilization, increased adipose tissue inflammation and fibrosis, and abnormal adipose tissue angiogenesis. HFD pair-feeding led to similar increases in body weight, but mice with selective myeloid cell COX-2 still exhibited decreased peripheral insulin sensitivity and glucose utilization. Selective myeloid deletion of the macrophage PGE2 receptor subtype, EP4, produced a similar phenotype, and a selective EP4 agonist ameliorated the metabolic abnormalities seen with ATM COX-2 deletion. Therefore, these studies demonstrated that an ATM COX-2/PGE2/EP4 axis plays an important role in inhibiting adipose tissue dysfunction.


Assuntos
Ciclo-Oxigenase 2/metabolismo , Resistência à Insulina , Tecido Adiposo/metabolismo , Animais , Ciclo-Oxigenase 2/genética , Dinoprostona/genética , Dinoprostona/metabolismo , Glucose/metabolismo , Inflamação/metabolismo , Resistência à Insulina/fisiologia , Macrófagos/metabolismo , Camundongos , Camundongos Endogâmicos C57BL , Camundongos Obesos , Obesidade/metabolismo
15.
J Virol Methods ; 302: 114493, 2022 04.
Artigo em Inglês | MEDLINE | ID: mdl-35176352

RESUMO

Anellovirus (AV) is a ubiquitous and diverse virus in the human population. An individual can be infected with multiple AV genera and species that form a heterogeneous repertoire, called the anellome. Due to its exceptional genetic diversity, efficient evaluation of anellome complexity remains a methodological challenge. In the current study, AV genome was first enriched from patient serum samples through two-phase rolling circle amplification. Following Illumina sequencing, anellome was analyzed with an advanced bioinformatics pipeline, including read extraction at three similarity levels, de novo assembly, species assignment, and determination of relative abundance among AV variants. The method was validated in the mock sample and then applied to 21 hepatitis C virus (HCV) patients with and without hepatocellular carcinoma (HCC). Overall, there was a large variance regarding AV richness, ranging from 2 to 51 AV species. In contrast to HCV patients without HCC, HCC incidence was associated with reduced richness (12.6 ± 14.4 vs. 35.4 ± 13.6, p = 0.001) and Shannon entropy (0.4 ± 0.34 vs. 0.61 ± 0.12, p = 0.095) at the AV species level. Interestingly, AV genus beta and gamma expanded in the anellome in 7 of 10 HCC patients. These observations shed light on the potential association between anellome and HCC incidence in patients with chronic HCV infection. The method presented here represents a valuable tool to investigate the role of anellome in human health and disease.


Assuntos
Anelloviridae , Carcinoma Hepatocelular , Hepatite C , Neoplasias Hepáticas , Anelloviridae/genética , Hepacivirus/genética , Hepatite C/complicações , Humanos
16.
JCI Insight ; 7(4)2022 02 22.
Artigo em Inglês | MEDLINE | ID: mdl-35025763

RESUMO

Aristolochic acid (AA) is the causative nephrotoxic alkaloid in AA nephropathy, which results in a tubulointerstitial fibrosis. AA causes direct proximal tubule damage as well as an influx of macrophages, although the role of macrophages in pathogenesis is poorly understood. Here, we demonstrate that AA directly stimulates migration, inflammation, and ROS production in macrophages ex vivo. Cells lacking interferon regulatory factor 4 (IRF4), a known regulator of macrophage migration and phenotype, had a reduced migratory response, though effects on ROS production and inflammation were preserved or increased relative to WT cells. Macrophage-specific IRF4-knockout mice were protected from both acute and chronic kidney effects of AA administration based on functional and histological analysis. Renal macrophages from kidneys of AA-treated macrophage-specific IRF4-knockout mice demonstrated increased apoptosis and ROS production compared with WT controls, indicating that AA directly polarizes macrophages to a promigratory and proinflammatory phenotype. However, knockout mice had reduced renal macrophage abundance following AA administration. While macrophages lacking IRF4 can adopt a proinflammatory phenotype upon AA exposure, their inability to migrate to the kidney and increased rates of apoptosis upon infiltration provide protection from AA in vivo. These results provide evidence of direct AA effects on macrophages in AA nephropathy and add to the growing body of evidence that supports a key role of IRF4 in modulating macrophage function in kidney injury.


Assuntos
Apoptose , DNA/genética , Fatores Reguladores de Interferon/genética , Túbulos Renais Proximais/metabolismo , Macrófagos/metabolismo , Mutação , Insuficiência Renal Crônica/genética , Animais , Ácidos Aristolóquicos/toxicidade , Células Cultivadas , Análise Mutacional de DNA , Modelos Animais de Doenças , Fibrose/genética , Fibrose/metabolismo , Fibrose/patologia , Deleção de Genes , Fatores Reguladores de Interferon/metabolismo , Túbulos Renais Proximais/patologia , Macrófagos/patologia , Masculino , Camundongos , Camundongos Endogâmicos C57BL , Camundongos Knockout , Insuficiência Renal Crônica/induzido quimicamente , Insuficiência Renal Crônica/patologia
17.
Kidney Int ; 101(1): 79-91, 2022 01.
Artigo em Inglês | MEDLINE | ID: mdl-34774558

RESUMO

Following acute injury to the kidney, macrophages play an important role in recovery of functional and structural integrity, but organ fibrosis and progressive functional decline occur with incomplete recovery. Pro-resolving macrophages are characterized by increased cyclooxygenase 2 (COX-2) expression and this expression was selectively increased in kidney macrophages following injury and myeloid-specific COX-2 deletion inhibited recovery. Deletion of the myeloid prostaglandin E2 (PGE2) receptor, E-type prostanoid receptor 4 (EP4), mimicked effects seen with myeloid COX-2-/- deletion. PGE2-mediated EP4 activation induced expression of the transcription factor MafB in kidney macrophages, which upregulated anti-inflammatory genes and suppressed pro-inflammatory genes. Myeloid Mafb deletion recapitulated the effects seen with either myeloid COX-2 or EP4 deletion following acute kidney injury, with delayed recovery, persistent presence of pro-inflammatory kidney macrophages, and increased kidney fibrosis. Thus, our studies identified a previously unknown mechanism by which prostaglandins modulate macrophage phenotype following acute organ injury and provide new insight into mechanisms underlying detrimental kidney effects of non-steroidal anti-inflammatory drugs that inhibit cyclooxygenase activity.


Assuntos
Injúria Renal Aguda , Receptores de Prostaglandina E Subtipo EP4 , Injúria Renal Aguda/genética , Ciclo-Oxigenase 2/genética , Ciclo-Oxigenase 2/metabolismo , Dinoprostona/metabolismo , Humanos , Fator de Transcrição MafB , Prostaglandinas , Receptores de Prostaglandina E Subtipo EP4/genética , Receptores de Prostaglandina E Subtipo EP4/metabolismo
18.
Theranostics ; 11(19): 9262-9295, 2021.
Artigo em Inglês | MEDLINE | ID: mdl-34646370

RESUMO

The rapid development of chiral inorganic nanostructures has greatly expanded from intrinsically chiral nanoparticles to more sophisticated assemblies made by organics, metals, semiconductors, and their hybrids. Among them, lots of studies concerning on hybrid complex of chiral molecules with achiral nanoparticles (NPs) and superstructures with chiral configurations were accordingly conducted due to the great advances such as highly enhanced biocompatibility with low cytotoxicity and enhanced penetration and retention capability, programmable surface functionality with engineerable building blocks, and more importantly tunable chirality in a controlled manner, leading to revolutionary designs of new biomaterials for synergistic cancer therapy, control of enantiomeric enzymatic reactions, integration of metabolism and pathology via bio-to nano or structural chirality. Herein, in this review our objective is to emphasize current research state and clinical applications of chiral nanomaterials in biological systems with special attentions to chiral metal- or semiconductor-based nanostructures in terms of the basic synthesis, related circular dichroism effects at optical frequencies, mechanisms of induced optical chirality and their performances in biomedical applications such as phototherapy, bio-imaging, neurodegenerative diseases, gene editing, cellular activity and sensing of biomarkers so as to provide insights into this fascinating field for peer researchers.


Assuntos
Dicroísmo Circular/métodos , Nanoestruturas/química , Nanotecnologia/tendências , Materiais Biocompatíveis/química , Técnicas de Química Sintética/métodos , Humanos , Metais , Nanopartículas/química , Nanotecnologia/métodos , Fototerapia , Estereoisomerismo
19.
ChemSusChem ; 14(24): 5460-5469, 2021 Dec 17.
Artigo em Inglês | MEDLINE | ID: mdl-34590444

RESUMO

The next-generation renewable energy machineries necessitate the electrodes with appropriate electrochemical performance. Here, the anodic properties of silicane for Li- and Na-ion batteries were scrutinized employing first-principle calculations. The projected single-layer hydrogen-functionalized Si (Si2 H2 ) structure was energetically, mechanically, dynamically, and thermally stable based on theoretical simulations, confirming its experimental feasibility. The electronic properties revealed the semiconducting nature of silicane on the basis of PBE and HSE06 schemes with an indirect bandgap. As anode material for Li- and Na-ion batteries, hydrogenated silicene showed promising electrochemical performance because of the proper adsorption strength between Si2 H2 and the adsorbed Li and Na. The average open circuit voltages for Li2x Si2 H2 and Na2x Si2 H2 were as low as 0.42 and 0. 64 V, while its specific capacity was as high as 921 and 1842 mAh g-1 for Li and Na, respectively. It also showed ultra-fast diffusion channels for Li and Na ions. The diffusion barriers for Li and Na migrations were as low as 0.18 and 0.14 eV, respectively, which revealed rapid charge/discharge processes using hydrogenated silicene as anode. These important features facilitate silicane as favorable anode material for Li/Na-ion batteries.

20.
Nanomaterials (Basel) ; 11(8)2021 Jul 24.
Artigo em Inglês | MEDLINE | ID: mdl-34443731

RESUMO

Potassium ion batteries (KIBs) are considered as promising alternatives to lithium ion batteries (LIBs), following the rapid increase of demand for portable devices, and the development of electric vehicles and smart grids. Though there has been a promising breakthrough in KIB tech niques, exploring the promising anode materials for KIBs is still a challenge. Rational design with first-principle methods can help to speed up the discovery of potential anodes for KIBs. With density functional calculations, GeC with graphene-like 2D structure (g-GeC) is shown to be a desired anode material for applications in KIBs. The results show that the 2D g-GeC with a high concentration of K ions is thermodynamically stable, due to the strong interaction between C and Ge in GeC layer with the proper interaction between K and GeC. The storage capacity can be about 320 mAh/g, higher than that (279 mAh/g) in graphite. The low energy barrier (0.13 eV) of K ions diffusion on the honeycomb structure with proper voltage profile indicates the fast charge transfer. These theoretical finds are expected to stimulate the future experimental works in KIBs.

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