scholarly journals Encapsulating Metal-Organic-Foam Derived Nanocages into a Microcapsule for Shuttle Effect-Suppressive Lithium-Sulfur Batteries

Nanomaterials ◽  
2022 ◽  
Vol 12 (2) ◽  
pp. 236
Author(s):  
Jinyun Liu ◽  
Yajun Zhu ◽  
Junfei Cai ◽  
Yan Zhong ◽  
Tianli Han ◽  
...  
Keyword(s):  
Density Functional ◽  
Coulombic Efficiency ◽  
Specific Capacity ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
High Rate ◽  
Lithium Storage ◽  
Shuttle Effect ◽  
Metal Organic ◽  
High And Low Temperatures

Long-term stable secondary batteries are highly required. Here, we report a unique microcapsule encapsulated with metal organic foams (MOFs)-derived Co3O4 nanocages for a Li-S battery, which displays good lithium-storage properties. ZIF-67 dodecahedra are prepared at room temperature then converted to porous Co3O4 nanocages, which are infilled into microcapsules through a microfluidic technique. After loading sulfur, the Co3O4/S-infilled microcapsules are obtained, which display a specific capacity of 935 mAh g−1 after 200 cycles at 0.5C in Li-S batteries. A Coulombic efficiency of about 100% is achieved. The constructed Li-S battery possesses a high rate-performance during three rounds of cycling. Moreover, stable performance is verified under both high and low temperatures of 50 °C and −10 °C. Density functional theory calculations show that the Co3O4 dodecahedra display large binding energies with polysulfides, which are able to suppress shuttle effect of polysulfides and enable a stable electrochemical performance.

Facile formation of a nanostructured NiP2@C material for advanced lithium-ion battery anode using adsorption property of metal–organic framework

2016 ◽  
Vol 4 (24) ◽  
pp. 9593-9599 ◽  
Author(s):  
Gaihua Li ◽  
Hao Yang ◽  
Fengcai Li ◽  
Jia Du ◽  
Wei Shi ◽  
...  
Keyword(s):  
Adsorption Property ◽  
Metal Organic Framework ◽  
Specific Capacity ◽  
Lithium Ion ◽  
High Rate ◽  
Rate Performance ◽  
Lithium Storage ◽  
Metal Organic ◽  
High Rate Performance ◽  
Battery Anode

Utilizing the adsorption properties of MOFs, a nanostructured NiP2@C was successfully synthesized, which exhibited enhanced capability for lithium storage in terms of both the reversible specific capacity and high-rate performance.

scholarly journals Nitrogen-rich covalent organic frameworks with multiple carbonyls for high-performance sodium batteries

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Ruijuan Shi ◽  
Luojia Liu ◽  
Yong Lu ◽  
Chenchen Wang ◽  
Yixin Li ◽  
...  
Keyword(s):  
High Performance ◽  
Density Functional ◽  
Specific Capacity ◽  
Density Functional Theory Calculations ◽  
Rechargeable Batteries ◽  
High Rate ◽  
Ex Situ ◽  
Covalent Organic Frameworks ◽  
Rate Performance ◽  
Practical Applications

AbstractCovalent organic frameworks with designable periodic skeletons and ordered nanopores have attracted increasing attention as promising cathode materials for rechargeable batteries. However, the reported cathodes are plagued by limited capacity and unsatisfying rate performance. Here we report a honeycomb-like nitrogen-rich covalent organic framework with multiple carbonyls. The sodium storage ability of pyrazines and carbonyls and the up-to twelve sodium-ion redox chemistry mechanism for each repetitive unit have been demonstrated by in/ex-situ Fourier transform infrared spectra and density functional theory calculations. The insoluble electrode exhibits a remarkably high specific capacity of 452.0 mAh g−1, excellent cycling stability (~96% capacity retention after 1000 cycles) and high rate performance (134.3 mAh g−1 at 10.0 A g−1). Furthermore, a pouch-type battery is assembled, displaying the gravimetric and volumetric energy density of 101.1 Wh kg−1cell and 78.5 Wh L−1cell, respectively, indicating potentially practical applications of conjugated polymers in rechargeable batteries.

scholarly journals Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage

Crystals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 254 ◽  
Author(s):  
Zhao Qian ◽  
Guanzhong Jiang ◽  
Yingying Ren ◽  
Xi Nie ◽  
Rajeev Ahuja
Keyword(s):  
Density Functional ◽  
Electrode Materials ◽  
Electronic Conductivity ◽  
Specific Capacity ◽  
Density Functional Theory Calculations ◽  
Lithium Storage ◽  
Pure Material ◽  
Computational Screening ◽  
Electrochemical Capacity ◽  
Ti Doping

In this work, we have compared the potential applications of nine different elements doped Mg2NiH4 as conversion-type electrode materials in Li-ion batteries by means of state-of-the-art Density functional theory calculations. The electrochemical properties, such as specific capacity, volume change and average voltage, as well as the atomic and electronic structures of different doped systems have been investigated. The Na doping can improve the electrochemical capacity of the pristine material. Si and Ti doping can reduce the band gap and benefit the electronic conductivity of electrode materials. All of the nine doping elements can help to reduce the average voltage of negative electrodes and lead to reasonable volume changes. According to the computational screening, the Na, Si and Ti doping elements are thought to be promising to enhance the comprehensive properties of pure material. This theoretical study is proposed to encourage and expedite the development of metal-hydrides based lithium-storage materials.

scholarly journals Trapping polysulfide on two-dimensional molybdenum disulfide for Li–S batteries through phase selection with optimized binding

2019 ◽  
Vol 10 ◽  
pp. 774-780 ◽  
Author(s):  
Sha Dong ◽  
Xiaoli Sun ◽  
Zhiguo Wang
Keyword(s):  
Density Functional Theory ◽  
Molybdenum Disulfide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Two Dimensional ◽  
Functional Theory ◽  
Phase Selection ◽  
Shuttle Effect ◽  
Anchoring Effects

Introducing anchoring materials into cathodes for Li–S batteries has been demonstrated as an effective way to overcome the shuttle effect and enhance the cycling stability. In this work, the anchoring effects of 2H-MoS2 and 1T'-MoS2 monolayers for Li–S batteries were investigated by using density functional theory calculations. It was found that the binding energies of Li2S x absorbed on 1T'-MoS2 monolayer are in the range of 0.31–2.94 eV, which is much higher than on the 2H-phase. The 1T'-MoS2 monolayer shows stronger trapping ability for Li2S x than the 2H-MoS2 monolayer. The 1T'-MoS2 monolayer can be used as effective anchoring material in cathodes for Li–S batteries.

scholarly journals Selective capture of carbon dioxide from hydrocarbons using a metal-organic framework

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Omid T. Qazvini ◽  
Ravichandar Babarao ◽  
Shane G. Telfer
Keyword(s):  
Carbon Dioxide ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Calculations ◽  
Time Lags ◽  
X Ray Crystallography ◽  
Metal Organic ◽  
Adsorption Of Co ◽  
Short Time ◽  
Organic Framework

AbstractEfficient and sustainable methods for carbon dioxide capture are highly sought after. Mature technologies involve chemical reactions that absorb CO2, but they have many drawbacks. Energy-efficient alternatives may be realised by porous physisorbents with void spaces that are complementary in size and electrostatic potential to molecular CO2. Here, we present a robust, recyclable and inexpensive adsorbent termed MUF-16. This metal-organic framework captures CO2 with a high affinity in its one-dimensional channels, as determined by adsorption isotherms, X-ray crystallography and density-functional theory calculations. Its low affinity for other competing gases delivers high selectivity for the adsorption of CO2 over methane, acetylene, ethylene, ethane, propylene and propane. For equimolar mixtures of CO2/CH4 and CO2/C2H2, the selectivity is 6690 and 510, respectively. Breakthrough gas separations under dynamic conditions benefit from short time lags in the elution of the weakly-adsorbed component to deliver high-purity hydrocarbon products, including pure methane and acetylene.

scholarly journals Exposing unsaturated Cu1-O2 sites in nanoscale Cu-MOF for efficient electrocatalytic hydrogen evolution

2021 ◽  
Vol 7 (18) ◽  
pp. eabg2580
Author(s):  
Weiren Cheng ◽  
Huabin Zhang ◽  
Deyan Luan ◽  
Xiong Wen (David) Lou
Keyword(s):  
Hydrogen Evolution ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Calculations ◽  
Active Centers ◽  
Functional Theory ◽  
Hollow Nanostructure ◽  
Metal Organic ◽  
X Ray Absorption ◽  
A Current

Conductive metal-organic framework (MOF) materials have been recently considered as effective electrocatalysts. However, they usually suffer from two major drawbacks, poor electrochemical stability and low electrocatalytic activity in bulk form. Here, we have developed a rational strategy to fabricate a promising electrocatalyst composed of a nanoscale conductive copper-based MOF (Cu-MOF) layer fully supported over synergetic iron hydr(oxy)oxide [Fe(OH)x] nanoboxes. Owing to the highly exposed active centers, enhanced charge transfer, and robust hollow nanostructure, the obtained Fe(OH)x@Cu-MOF nanoboxes exhibit superior activity and stability for the electrocatalytic hydrogen evolution reaction (HER). Specifically, it needs an overpotential of 112 mV to reach a current density of 10 mA cm−2 with a small Tafel slope of 76 mV dec−1. X-ray absorption fine structure spectroscopy combined with density functional theory calculations unravels that the highly exposed coordinatively unsaturated Cu1-O2 centers could effectively accelerate the formation of key *H intermediates toward fast HER kinetics.

scholarly journals Electrochemical Lithium Storage Performance of Molten Salt Derived V2SnC MAX Phase

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Youbing Li ◽  
Guoliang Ma ◽  
Hui Shao ◽  
Peng Xiao ◽  
Jun Lu ◽  
...  
Keyword(s):  
Molten Salt ◽  
Redox Reaction ◽  
Density Functional ◽  
High Rate ◽  
Max Phase ◽  
Molten Salt Method ◽  
Lithium Storage ◽  
Max Phases ◽  
Storage Mechanism ◽  
A Charge

AbstractMAX phases are gaining attention as precursors of two-dimensional MXenes that are intensively pursued in applications for electrochemical energy storage. Here, we report the preparation of V2SnC MAX phase by the molten salt method. V2SnC is investigated as a lithium storage anode, showing a high gravimetric capacity of 490 mAh g−1 and volumetric capacity of 570 mAh cm−3 as well as superior rate performance of 95 mAh g−1 (110 mAh cm−3) at 50 C, surpassing the ever-reported performance of MAX phase anodes. Supported by operando X-ray diffraction and density functional theory, a charge storage mechanism with dual redox reaction is proposed with a Sn–Li (de)alloying reaction that occurs at the edge sites of V2SnC particles where Sn atoms are exposed to the electrolyte followed by a redox reaction that occurs at V2C layers with Li. This study offers promise of using MAX phases with M-site and A-site elements that are redox active as high-rate lithium storage materials.

First-Principles Analysis on Interaction between Dopant (Ga, Sb) and Contamination Metal Atoms in Ge Crystals

2013 ◽  
Vol 205-206 ◽  
pp. 417-421
Author(s):  
Tatsunori Yamato ◽  
Koji Sueoka ◽  
Takahiro Maeta
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Functional Theory ◽  
Substitutional Site ◽  
Metal Impurities ◽  
Metal Atoms ◽  
Total Energies ◽  
Group 3

The lowest energetic configurations of metal impurities in 4throw (Sc - Zn), 5throw (Y - Cd) and 6throw (Hf - Hg) elements in Ge crystals were determined with density functional theory calculations. It was found that the substitutional site is the lowest energetic configuration for most of the calculated metals in Ge. The most stable configurations of dopant (Ga, Sb) - metal complexes in Ge crystals were also investigated. Following results were obtained. (1) For Ga dopant, 1st neighbor T-site is the most stable for metals in group 3 to 7 elements while substitutional site next to Ga atom is the most stable for metals in group 8 to 12 elements. (2) For Sb dopant, substitutional site next to Sb atom is the most stable for all calculated metals. Binding energies of the interstitial metalMiwith the substitutional dopantDswere obtained by the calculated total energies. The calculated results for Ge were compared with those for Si.

scholarly journals Elucidating the Drug Release from Metal-Organic Framework Nanocomposites via in Situ Synchrotron Microspectroscopy and Theoretical Modelling

2019 ◽  
Author(s):  
Barbara Souza ◽  
Lorenzo Dona ◽  
Kirill Titov ◽  
Paolo Bruzzese ◽  
Zhixin Zeng ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Drug Release ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Calculations ◽  
Theoretical Modelling ◽  
Time Resolved ◽  
Drug Molecules ◽  
Metal Organic

Nanocomposites comprising metal-organic frameworks (MOFs) embedded in a polymeric matrix are promising carriers for drug delivery applications. While understanding the chemical and physical transformations of MOFs during the release of confined drug molecules is challenging, this is central to devising better ways for controlled release of therapeutic agents. Herein we demonstrate the efficacy of synchrotron microspectroscopy to track the in situ release of 5-fluorouracil (5-FU) anticancer drug molecules from a drug@MOF/polymer composite (5-FU@HKUST-1/polyurethane). Using experimental time-resolved infrared spectra jointly with newly developed density functional theory calculations, we reveal the detailed dynamics of vibrational motions underpinning the dissociation of 5-FU bound to the framework of HKUST-1 upon water exposure. We discover that HKUST-1 creates hydrophilic channels within the hydrophobic polyurethane matrix hence helping to tune drug release rate. The synergy between a hydrophilic MOF with a hydrophobic polymer can be harnessed to engineer a tunable nanocomposite that alleviates the unwanted burst effect commonly encountered in drug delivery.<br>

scholarly journals Mechanochemical Synthesis of a Mercury(II) Metal-Organic Framework Reveals a Two-Dimensional Polymorph Stabilized by Weak Interactions

2019 ◽  
Author(s):  
Isaiah R. Speight ◽  
Igor Huskić ◽  
Mihails Arhangelskis ◽  
Hatem M. Titi ◽  
Robin Stein ◽  
...  
Keyword(s):  
Density Functional ◽  
Weak Interactions ◽  
Metal Organic Framework ◽  
Three Dimensional ◽  
Density Functional Theory Calculations ◽  
Dimensional Structure ◽  
Reaction Monitoring ◽  
Two Dimensional ◽  
Functional Theory ◽  
Metal Organic

Solid-state mechanochemistry revealed a novel polymorph of the mercury(II) imidazolate framework, based on square-grid (sql) topology layers. Reaction monitoring and periodic density functional theory calculations show that the sql-structure is of higher stability than the previously reported three-dimensional structure, with the unexpected stabilization of a lower dimensionality structure explained by contributions of weak interactions, which include short C-H···Hg contacts.

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