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1.
Inorg Chem ; 2024 Jul 10.
Artigo em Inglês | MEDLINE | ID: mdl-38985134

RESUMO

The development of a low-cost and efficient oxygen evolution reaction (OER) electrode is of critical importance for water electrolysis technologies. The general approach to achieving a high-efficiency OER electrode is to regulate catalytic material structures by synthetic control. Here we reported an orthogonal approach to obtaining the OER electrode without intentional design and synthesis, namely, recycling MnO2 cathodes from failed rechargeable aqueous batteries and investigating them as ready-made catalytic electrodes. The recycled MnO2 cathode showed very little Zn2+ storage capacity but surprisingly high OER activity with a low overpotential of 307 mV at 10 mA cm-2 and a small Tafel slope of 77.9 mV dec-1, comparable to the state-of-the-art RuO2 catalyst (310 mV, 86.9 mV dec-1). In situ electrochemical and theoretical studies jointly revealed that the accelerated OER kinetics of the recycled MnO2 electrode was attributed to the enlarged active surface area of MnO2 and optimized electronic structure of Mn sites. This work suggests failed battery cathodes as successful catalysis electrodes for sustainable energy development.

2.
Inorg Chem ; 63(13): 5773-5778, 2024 Apr 01.
Artigo em Inglês | MEDLINE | ID: mdl-38498977

RESUMO

Seawater electrolysis presents a promising avenue for green hydrogen production toward a carbon-free society. However, the electrode materials face significant challenges including severe chlorine-induced corrosion and high reaction overpotential, resulting in low energy conversion efficiency and low current density operation. Herein, we put forward a nanoporous nickel (npNi) cathode with high chlorine corrosion resistance for energy-efficient seawater electrolysis at industrial current densities (0.4-1 A cm-2). With the merits of an electrostatic chlorine-resistant surface, modulated Ni active sites, and a robust three-dimensional open structure, the npNi electrode showed a low hydrogen evolution reaction overpotential of 310 mV and a high electricity-hydrogen conversion efficiency of 59.7% at 400 mA cm-2 in real seawater and outperformed most Ni-based seawater electrolysis cathodes in recent publications and the commercial Ni foam electrode (459 mV, 46.4%) under the same test condition. In situ electrochemical impedance spectroscopy, high-frame-rate optical microscopy, and first-principles calculation revealed that the improved corrosion resistance, enhanced intrinsic activity, and mass transfer were responsible for the lowered electrocatalytic overpotential and enhanced energy efficiency.

3.
Nano Lett ; 23(2): 685-693, 2023 Jan 25.
Artigo em Inglês | MEDLINE | ID: mdl-36594847

RESUMO

While tuning the electronic structure of Pt can thermodynamically alleviate CO poisoning in direct methanol fuel cells, the impact of interactions between intermediates on the reaction pathway is seldom studied. Herein, we contrive a PtBi model catalyst and realize a complete inhibition of the CO pathway and concurrent enhancement of the formate pathway in the alkaline methanol electrooxidation. The key role of Bi is enriching OH adsorbates (OHad) on the catalyst surface. The competitive adsorption of CO adsorbates (COad) and OHad at Pt sites, complementing the thermodynamic contribution from alloying Bi with Pt, switches the intermediate from COad to formate that circumvents CO poisoning. Hence, 8% Bi brings an approximately 6-fold increase in activity compared to pure Pt nanoparticles. This notion can be generalized to modify commercially available Pt/C catalysts by a microwave-assisted method, offering opportunities for the design and practical production of CO-tolerance electrocatalysts in an industrial setting.

4.
Inorg Chem ; 62(37): 15138-15147, 2023 Sep 18.
Artigo em Inglês | MEDLINE | ID: mdl-37676812

RESUMO

Carbon-supported Pd-based clusters are one of the most promising anodic catalysts for ethanol oxidation reaction (EOR) due to their encouraging activity and practical applications. However, unclear growth mechanism of Pd-based clusters on the carbon-based materials has hindered their extensive applications. Herein, we first introduce multi-void spherical PdBi cluster/carbon cloth (PdBi/CC) composites by an electrodeposition routine. The growth mechanism of PdBi clusters on the CC supports has been systemically investigated by evaluating the selected samples and tuning their compositions, which involve the big difference in standard redox potential between Pd2+/Pd and Bi3+/Bi and easy adsorption of Bi3+ on the surface of Pd-rich seeds. Benefitting from the ensembles of many nanocrystal subunits, multi-void spherical PdBi clusters can present collective properties and novel functionalities. In addition, the outstanding characteristics of CC supports enable PdBi clusters with stable nanostructures. Thanks to the unique structure, Pd20Bi/CC catalysts manifest higher EOR activity and better stability compared to Pd/CC. Systematic characterizations and a series of CO poisoning tests further confirm that the dramatically enhanced EOR activity and stability can be attributed to the incorporation of Bi species and the strong coupling of the structure between PdBi clusters and CC supports.

5.
Inorg Chem ; 62(40): 16582-16588, 2023 Oct 09.
Artigo em Inglês | MEDLINE | ID: mdl-37751364

RESUMO

Confinement effects in highly porous nanostructures can effectively adjust the selectivity and kinetics of electrochemical reactions, which can boost the methanol oxidation reaction (MOR). In this work, carbonized ZIF-8-confined hollow PtCo nanospheres (PtCo@carbonized ZIF-8) were fabricated using a facile strategy. A monodisperse confined region was successfully prepared, and the dispersion of the PtCo nanoparticles (NPs) could be precisely regulated, allowing for the effective tuning of the confined region. Thus, the precise regulation of the catalytic reaction was achieved. Importantly, hollow PtCo NPs were prepared using a method based on the Kirkendall effect, and their forming mechanism was systematically investigated. Because of the confinement effects of carbonized zeolitic imidazolate framework-8 (ZIF-8), the crystal and electronic structures of the PtCo NPs were able to be effectively tuned. Our electrochemical results show that PtCo@carbonized ZIF-8 composites manifest a higher mass activity (1.4 A mgPt-1) and better stability compared to commercial Pt/C.

6.
Inorg Chem ; 61(36): 14419-14427, 2022 Sep 12.
Artigo em Inglês | MEDLINE | ID: mdl-36037068

RESUMO

Even though extensive efforts have been devoted to mixing Pd nanocrystals with Ni(OH)2 for the enhanced synergy, it remains a great challenge to incorporate nanosized Ni(OH)2 species on the Pd electrode and reveal their synergy. Herein, we present spongelike Pd nanocrystals with the modification of amorphous Ni(OH)2 species. The catalyst configuration is first considered by compositing Pd with Ni(OH)2 species to optimize the Pd-Pd interatomic distance and then constructing a strongly coupled interface between Pd nanostructures and Ni(OH)2 species. For the ethanol oxidation reaction (EOR) and the formic acid oxidation reaction (FAOR), Pd-Ni(OH)2 composites exhibit an impressive mass activity of 4.98 and 2.65 A mgPd-1, respectively. Most impressively, there is no significant decrease in the EOR activity during five consecutive cycles (50 000 s). A series of CO-poisoning tests have proved that the enhanced EOR and FAOR performances involve synergy between Pd nanostructures and Ni(OH)2 species.

7.
Bioprocess Biosyst Eng ; 45(10): 1625-1633, 2022 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-35963944

RESUMO

Chlorella pyrenoidosa-Ganoderma lucidum symbiotic systems were constructed. The mechanism of enhanced production of triterpenoids in algal-fungal consortium by comparing the contents of triterpenoids in individual fungal systems and algal-fungal consortium systems was investigated. The production of triterpenoids in C. pyrenoidosa-G. lucidum consortium increased significantly (P < 0.05). The categories and relative abundances of metabolites in the individual systems and algal-fungal systems were measured and analyzed by metabonomic tests. There were 57 significant different metabolites (VIP > 1 and P < 0.05) including 12 downregulated metabolites and 45 upregulated metabolites were obtained. The significant enriched metabolic pathways (VIP > 1 and P < 0.05) of citrate cycle (TCA cycle), tyrosine metabolism, glycolysis, and terpenoid backbone biosynthesis in algal-fungal consortium were obtained. The relative abundances of important precursors of triterpenoids including mevalonic acid, lanosterol, and hydroquinone were 1.4 times, 1.7 times, and 2 times, respectively, in algal-fungal consortium than that in the individual fungal systems. The presence of C. pyrenoidosa in algal-fungal consortium promoted the biosynthesis of triterpenoids in G. lucidum.


Assuntos
Chlorella , Reishi , Triterpenos , Chlorella/metabolismo , Citratos/metabolismo , Hidroquinonas/metabolismo , Lanosterol/metabolismo , Ácido Mevalônico/metabolismo , Reishi/metabolismo , Triterpenos/metabolismo , Tirosina/metabolismo
8.
Inorg Chem ; 59(17): 11915-11919, 2020 Sep 08.
Artigo em Inglês | MEDLINE | ID: mdl-32815726

RESUMO

Mechanically interlocked molecules are a class of smart supramolecular species because of their interesting topological structure and application in various areas, such as biology and nanoscience. In this work, we used "multicomponent reaction" to fabricate a new [2]rotaxane based on pillar[5]arene from different small-sized molecules. The molecular structure of the obtained [2]rotaxane R was confirmed by 1H and 13C NMR, high-resolution electrospray ionization mass spectrometry, two-dimensional nuclear Overhauser effect spectroscopy, and density functional theory studies. Interestingly, the [2]rotaxane-based organometallic cross-linked catalyst (Pd@R) was easily constructed via the coordination between triazole groups and Pd(NO3)2. Pd@R proved to be a good catalyst for the Suzuki-Miyaura coupling reaction with excellent stability and repeatability.

9.
Nano Lett ; 19(7): 4752-4759, 2019 Jul 10.
Artigo em Inglês | MEDLINE | ID: mdl-31189063

RESUMO

Developing high-performance electrocatalysts for the ethanol oxidation reaction (EOR) is critical to the commercialization of direct ethanol fuel cells. However, current EOR catalysts suffer from high cost, low activity, and poor durability. Here we report the preparation of PdBi-Bi(OH)3 composite nanochains with outstanding EOR activity and durability. The incorporation of Bi can tune the electronic structure and downshift the d-band center of Pd while the surface decoration of Bi(OH)3 can facilitate the oxidative removal of CO and other carbonaceous intermediates. As a result, the nanochains manifest an exceptional mass activity (5.30 A mgPd-1, 4.6-fold higher than that of commercial Pd/C) and outstanding durability (with a retained current density of ∼1.00 A mgPd-1 after operating for 20 000 s). More importantly, the nanochain catalyst can be reactivated, and negligible activity loss has been observed after operating for 200 000 s with periodic reactivation, making it one of the best EOR catalysts.

10.
Angew Chem Int Ed Engl ; 58(12): 4031-4035, 2019 Mar 18.
Artigo em Inglês | MEDLINE | ID: mdl-30664835

RESUMO

A single device combining the functions of a CO2 electrolyzer and a formate fuel cell is a new option for carbon-neutral energy storage but entails rapid, reversible and stable interconversion between CO2 and formate over a single catalyst electrode. We report a new catalyst with such functionalities based on a Pb-Pd alloy system that reversibly restructures its phase, composition, and morphology and thus alters its catalytic properties under controlled electrochemical conditions. Under cathodic conditions, the catalyst is relatively Pb-rich and is active for CO2 -to-formate conversion over a wide potential range; under anodic conditions, it becomes relatively Pd-rich and gains stable catalytic activity for formate-to-CO2 conversion. The bifunctional activity and superior durability of our Pb-Pd catalyst leads to the first proof-of-concept demonstration of an electrochemical cell that can switch between the CO2 electrolyzer/formate fuel cell modes and can stably operate for 12 days.

11.
J Tradit Chin Med ; 37(2): 244-51, 2017 04.
Artigo em Inglês | MEDLINE | ID: mdl-29960635

RESUMO

OBJECTIVE: To investigate the regulatory mechanism of the c-Jun N-terminal protein kinase (JNK) signaling pathway in substantia nigra (SN) dopaminergic neurons inflammation and apoptosis, and the neuroprotective effect of Zishenpingchan granules in mice with Parkinson's disease (PD) induced by 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP). METHODS: PD model mice were established by intraperitoneally injecting MPTP. Sixty mice were divided into a model group, Traditional Chinese Medicine (TCM) group and control group. The mice of the TCM group were administered Zishenpingchan granules 7 days before PD induction. Seven days after PD induction, we examined locomotor activity, and performed the rotarod test and swimming test, to evaluate limb movement function. Furthermore, we used immunohistochemistry and western blotting to examine the expression of tyrosine hydroxylase (TH), cyclooxygenase-2 (Cox-2), caspase-3 and p-JNK. The terminal deoxynucleotidyl transferase mediated dUTP nick end labeling (TUNEL) method was used to examine neuron apoptosis in the SN. RESULTS: Compared with the control group, the mean score of locomotor activity, rotarod test and swimming test was significantly lower in the model group (P < 0.05); the TH-positive neuron expression was significantly decreased in the SN pars compacta (SNpc); the protein expression levels of Cox-2, caspase-3 and p-JNK was obviously increased; and the number of TUNEL-positive neurons in the SN was increased (P < 0.01). Compared with the model group, the mean score of neurobehavioral tests in the TCM group was obviously higher, the loss of TH-positive neurons ignificantly decreased, the protein expression levels of Cox-2, caspase-3 and p-JNK obviously decreased, and the number of TUNEL- positive neurons in the SN clearly decreased (P < 0.01). CONCLUSION: The JNK pathway plays an important role in the regulation of inflammation and apoptosis in nigral cells in PD mice. TCM can suppress the over-activation of the JNK pathway in the SN, and alleviate the inflammatory response in nigral cells and dopaminergic neuron apoptosis in PD mice.


Assuntos
Medicamentos de Ervas Chinesas/administração & dosagem , Proteínas Quinases JNK Ativadas por Mitógeno/metabolismo , Fármacos Neuroprotetores/administração & dosagem , Doença de Parkinson/tratamento farmacológico , 1-Metil-4-Fenil-1,2,3,6-Tetra-Hidropiridina/efeitos adversos , Animais , Apoptose/efeitos dos fármacos , Ciclo-Oxigenase 2/genética , Ciclo-Oxigenase 2/metabolismo , Modelos Animais de Doenças , Dopamina/metabolismo , Humanos , Proteínas Quinases JNK Ativadas por Mitógeno/genética , Masculino , Camundongos , Camundongos Endogâmicos C57BL , Doença de Parkinson/enzimologia , Doença de Parkinson/genética , Doença de Parkinson/metabolismo , Transdução de Sinais/efeitos dos fármacos , Substância Negra/enzimologia , Substância Negra/metabolismo , Tirosina 3-Mono-Oxigenase/genética , Tirosina 3-Mono-Oxigenase/metabolismo
12.
J Tradit Chin Med ; 35(4): 381-8, 2015 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-26427106

RESUMO

OBJECTIVE: To evaluate the clinical efficacy of Zhenjingdingzhi decoction in treating insomnia with Qi-deficiency of heart and gallbladder. METHODS: We conducted a double-blind, randomized, controlled trial involving 100 patients with insomnia of Qi-deficiency of heart and gallbladder. Patients were randomly divided into the treatment group (n = 50) and the control group (n = 50) according to a random number table. The treatment group was given Zhenjingdingzhi decoction, while the control group was treated with Suanzaoren decoction. The pharmacological treatment lasted for 8 weeks. The clinical efficacy was assessed by using Spiegel scale, Pittsburgh sleep quality index (PSQ) and Traditional Chinese Medicine (TCM) syndrome scores. RESULTS: Comparing Spiegel scores between the two groups at 4 and 8 weeks, the differences in curative effect between the two groups were both significant (both P < 0.05). The total effective rate was 46% in the treatment group and 27.7% in the control group at 4 weeks, and 80% and 53.2% at 8 weeks, respectively; After 8 weeks, PSQI scores showed that the total effective rates differed significantly between the two groups (P < 0.01): 84% in the treatment group and 59.6% in the control group; In improving sleep quality and sleep duration, the curative effect of the treatment group was better than that of the control group (P < 0.05). TCM syndrome, especially insomnia and palpitation, was improved better in the treatment group after 8 weeks as compared to that in the control group (P < 0.05). The total effective rate of the two groups was 84% and 66%, respectively. CONCLUSION: Zhenjingdingzhi decoction is effective and safe for the treatment of insomnia with Qi-deficiency of heart and gallbladder, especially for improving sleep quality and sleep duration.


Assuntos
Medicamentos de Ervas Chinesas/administração & dosagem , Vesícula Biliar/efeitos dos fármacos , Coração/efeitos dos fármacos , Qi , Distúrbios do Início e da Manutenção do Sono/tratamento farmacológico , Adulto , Idoso , Feminino , Vesícula Biliar/fisiopatologia , Coração/fisiopatologia , Humanos , Masculino , Pessoa de Meia-Idade , Distúrbios do Início e da Manutenção do Sono/fisiopatologia , Resultado do Tratamento , Adulto Jovem
13.
Chem Commun (Camb) ; 60(58): 7467-7470, 2024 Jul 16.
Artigo em Inglês | MEDLINE | ID: mdl-38934088

RESUMO

A finely controlled concentration polarization environment was deliberately created to fabricate a three-dimensional ordered Zn metal anode with (002)-dominated planes, which enabled a high-rate aqueous Ni-Zn pouch cell with a high discharge capacity of 187.3 mA h g-1 at 50 C, and a capacity retention of 94.7% and an average Coulombic efficiency of 99.8% for 500 charge/discharge cycles.

14.
J Phys Chem Lett ; 15(20): 5495-5500, 2024 May 23.
Artigo em Inglês | MEDLINE | ID: mdl-38748898

RESUMO

Single-atom catalysts (SACs) have been widely studied in a variety of electrocatalysis. However, its application in the electrocatalytic nitrogen reduction reaction (NRR) field still suffers from unsatisfactory performance, due to the sluggish mass transfer and significant kinetic barriers. Herein, a novel rare-earth-lanthanum-evoked optimization strategy is proposed to boost ambient NRR over SACs. The incorporation of La with a large atomic radius tends to break the atomic long-range order and trigger the amorphization of SACs, endowing a greater density of dangling bonds that could modify affinity for reactants and adsorbates. Moreover, with unique 5d16s2 valence-electron configurations, its presence could further enrich the electron density and enhance the intrinsic activity of single-metal center via the valence orbital coupling. As expected, the La-modified catalyst presents excellent activity toward the electrochemical NRR, delivering a maximum ammonia yield rate of 33.91 µg h-1 mg-1 and a remarkable Faradaic efficiency of 53.82%.

15.
Front Neurol ; 15: 1388131, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38846031

RESUMO

Background: The association between body mass index (BMI) and rapid eye-movement (REM) sleep-related behavioral disorder (RBD) in Parkinson's disease (PD) remains unknown. Our study was to investigate the association of BMI with RBD in PD patients. Methods: In this cross-sectional study, a total of 1,115 PD participants were enrolled from Parkinson's Progression Markers Initiative (PPMI) database. BMI was calculated as weight divided by height squared. RBD was defined as the RBD questionnaire (RBDSQ) score with the cutoff of 5 or more assessed. Univariable and multivariable logistic regression models were performed to examine the associations between BMI and the prevalence of RBD. Non-linear correlations were explored with use of restricted cubic spline (RCS) analysis. And the inflection point was determined by the two-line piecewise linear models. Results: We identified 426 (38.2%) RBD. The proportion of underweight, normal, overweight and obese was 2.61, 36.59, 40.36, and 20.44%, respectively. In the multivariate logistic regression model with full adjustment for confounding variables, obese individuals had an odds ratio of 1.77 (95% confidence interval: 1.21 to 2.59) with RBD compared with those of normal weight. In the RCS models with three knots, BMI showed a non-linear association with RBD. The turning points of BMI estimated from piecewise linear models were of 28.16 kg/m2, 28.10 kg/m2, and 28.23 kg/m2 derived from univariable and multivariable adjusted logistic regression models. The effect modification by depression on the association between BMI and RBD in PD was also found in this study. Furthermore, the sensitivity analyses linked with cognition, education, and ethnic groups indicated the robustness of our results. Conclusion: The current study found a significant dose-response association between BMI and RBD with a depression-based difference in the impact of BMI on RBD in PD patients.

16.
Sci Rep ; 14(1): 15107, 2024 07 02.
Artigo em Inglês | MEDLINE | ID: mdl-38956066

RESUMO

Ferroptosis is an iron-dependent cell death form characterized by reactive oxygen species (ROS) overgeneration and lipid peroxidation. Myricetin, a flavonoid that exists in numerous plants, exhibits potent antioxidant capacity. Given that iron accumulation and ROS-provoked dopaminergic neuron death are the two main pathological hallmarks of Parkinson's disease (PD), we aimed to investigate whether myricetin decreases neuronal death through suppressing ferroptosis. The PD models were established by intraperitoneally injecting 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) into rats and by treating SH-SY5Y cells with 1-methyl-4-phenylpyridinium (MPP+), respectively. Ferroptosis was identified by assessing the levels of Fe2+, ROS, malondialdehyde (MDA), and glutathione (GSH). The results demonstrated that myricetin treatment effectively mitigated MPTP-triggered motor impairment, dopamine neuronal death, and α-synuclein (α-Syn) accumulation in PD models. Myricetin also alleviated MPTP-induced ferroptosis, as evidenced by decreased levels of Fe2+, ROS, and MDA and increased levels of GSH in the substantia nigra (SN) and serum in PD models. All these changes were reversed by erastin, a ferroptosis activator. In vitro, myricetin treatment restored SH-SY5Y cell viability and alleviated MPP+-induced SH-SY5Y cell ferroptosis. Mechanistically, myricetin accelerated nuclear translocation of nuclear factor E2-related factor 2 (Nrf2) and subsequent glutathione peroxidase 4 (Gpx4) expression in MPP+-treated SH-SY5Y cells, two critical inhibitors of ferroptosis. Collectively, these data demonstrate that myricetin may be a potential agent for decreasing dopaminergic neuron death by inhibiting ferroptosis in PD.


Assuntos
Modelos Animais de Doenças , Neurônios Dopaminérgicos , Ferroptose , Flavonoides , Espécies Reativas de Oxigênio , Ferroptose/efeitos dos fármacos , Animais , Flavonoides/farmacologia , Ratos , Masculino , Espécies Reativas de Oxigênio/metabolismo , Neurônios Dopaminérgicos/efeitos dos fármacos , Neurônios Dopaminérgicos/metabolismo , Humanos , Doença de Parkinson/metabolismo , Doença de Parkinson/tratamento farmacológico , Linhagem Celular Tumoral , Ferro/metabolismo , alfa-Sinucleína/metabolismo , Ratos Sprague-Dawley , Glutationa/metabolismo , Peroxidação de Lipídeos/efeitos dos fármacos , 1-Metil-4-Fenil-1,2,3,6-Tetra-Hidropiridina/efeitos adversos , Fator 2 Relacionado a NF-E2/metabolismo
17.
Phys Rev E ; 108(1-2): 015304, 2023 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-37583231

RESUMO

In this paper, we develop a general rectangular multiple-relaxation-time lattice Boltzmann (RMRT-LB) method for the Navier-Stokes equations (NSEs) and nonlinear convection-diffusion equation (NCDE) by extending our recent unified framework of the multiple-relaxation-time lattice Boltzmann (MRT-LB) method [Chai and Shi, Phys. Rev. E 102, 023306 (2020)10.1103/PhysRevE.102.023306], where an equilibrium distribution function (EDF) [Lu et al., Philos. Trans. R. Soc. A 369, 2311 (2011)10.1098/rsta.2011.0022] on a rectangular lattice is utilized. The anisotropy of the lattice tensor on a rectangular lattice leads to anisotropy of the third-order moment of the EDF, which is inconsistent with the isotropy of the viscous stress tensor of the NSEs. To eliminate this inconsistency, we extend the relaxation matrix related to the dynamic and bulk viscosities. As a result, the macroscopic NSEs can be recovered from the RMRT-LB method through the direct Taylor expansion method. Whereas the rectangular lattice does not lead to the change of the zero-, first- and second-order moments of the EDF, the unified framework of the MRT-LB method can be directly applied to the NCDE. It should be noted that the RMRT-LB model for NSEs can be derived on the rDdQq (q discrete velocities in d-dimensional space, d≥1) lattice, including rD2Q9, rD3Q19, and rD3Q27 lattices, while there are no rectangular D3Q13 and D3Q15 lattices within this framework of the RMRT-LB method. Thanks to the block-lower triangular relaxation matrix introduced in the unified framework, the RMRT-LB versions (if existing) of the previous MRT-LB models can be obtained, including those based on raw (natural) moment, central moment, Hermite moment, and central Hermite moment. It is also found that when the parameter c_{s} is an adjustable parameter in the standard or rectangular lattice, the present RMRT-LB method becomes a kind of MRT-LB method for the NSEs and NCDE, and the commonly used MRT-LB models on the DdQq lattice are only its special cases. We also perform some numerical simulations, and the results show that the present RMRT-LB method can give accurate results and also have a good numerical stability.

18.
Chem Commun (Camb) ; 59(66): 9960-9963, 2023 Aug 15.
Artigo em Inglês | MEDLINE | ID: mdl-37501539

RESUMO

Coordinated ligands play crucial roles in tuning the electrochemical nitrate reduction performance of phthalocyanine (Pc)-based dual atom catalysts. With the assistance of axial O ligands, fast NO to NH3 conversion can be realized on O-Ni2-Pc and O-Cu2-Pc. A 2-N product, N2O, can be synthesized on Co2-Pc, Cr2-Pc, O-Co2-Pc, and O-Fe2-Pc through N-N coupling with high NO coverage. ΔENO can be identified as a valid descriptor to support rational M2-Pc design.

19.
J Phys Chem Lett ; 14(8): 2215-2221, 2023 Mar 02.
Artigo em Inglês | MEDLINE | ID: mdl-36815743

RESUMO

The practical application of Li-S batteries has been greatly hindered by severe shuttle effects and sluggish kinetics. Anchoring soluble lithium polysulfides (LiPSs) onto host materials by chemisorption is an effective strategy for extending battery life. In this work, we performed systematic density functional theory calculations to evaluate the anchoring performance of O/F-covered MXene (M2TC2) in lithium-sulfur batteries. Our results indicate that the moderate anchoring strength (∼2.5 eV), outstanding sulfur reduction performance (UL > -0.6 V), and low lithium ion diffusion barrier (<0.2 eV) of Mo2CF2 and V2CF2 make them promising host materials for LiPSs. We further revealed the determinants of the strength of binding of LiPSs to M2CT2. On the basis of the strong correlation among QM, χO/F, and Ea, we established a "structure-property" equation to reveal the active origin of M2CT2. We expect that the framework established in this work will accelerate the development of Li-S batteries.

20.
Heliyon ; 9(10): e20190, 2023 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-37810847

RESUMO

Accounting for one third of global energy-related carbon emissions, the construction and operation of buildings are crucial for mitigating climate change. Decarbonization potentials of embodied and operational energy use in buildings are worth exploring from a life-cycle perspective. This paper focuses on the individual building level and collects the latest cases, to offer a comprehensive and timely understanding of the assessment and reduction of building life cycle carbon emissions (LCCEs). As for the collected cases, the operational process accounts for the largest share of building LCCEs, averaging 67%, followed by the production and construction phase, averaging 31%. Carbon emissions from the demolition process are relatively low, averaging 2%. The most commonly used method for assessing LCCEs is process-based, combining the activity level and carbon emission factors. Advanced technologies such as building information modelling and building performance simulation have been employed in recent years to assess embodied and operational carbon emissions effectively. Different approaches are proposed for the decarbonization of each stage in the building life cycle. In the production stage, the effective approaches could be optimizing the building structure, improving the material performance, and using bio-based materials, etc. Prefabrication technology is helpful to decarbonize the construction process. Energy conservation and electrification, renewable energy integration, and smart energy management can effectively reduce the building's operational carbon emissions. Beyond the life cycle, recycling waste materials is proven to have great environmental benefits. Further studies are suggested to trade off the embodied and operational carbon, to fully explore building life-cycle decarbonization potentials.

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