scholarly journals A Flexible Electron-blocking Interfacial Shield for Dendrite-free Solid Lithium Metal Batteries

2020 ◽  
Author(s):  
Hanyu Huo ◽  
Jian Gao ◽  
Ning Zhao ◽  
Dongxing Zhang ◽  
Nathaniel Holmes ◽  
...  
Keyword(s):  
Solid State ◽  
Density Functional ◽  
Rational Design ◽  
Electron Tunneling ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Density Functional Theory Calculations ◽  
High Electron ◽  
High Electronic Conductivity ◽  
Battery Technology

Abstract Solid-state batteries (SSBs) are considered to be the next-generation lithium-ion battery technology due to their enhanced energy density and safety. However, the high electronic conductivity of solid-state electrolytes (SSEs) leads to Li dendrite nucleation and proliferation. Uneven electric-field distribution resulting from poor interfacial contact can further promote dendritic deposition and lead to rapid short circuiting of SSBs. Herein, a flexible electron-blocking interfacial shield (EBS) is proposed to protect garnet electrolytes from the electronic degradation. The EBS formed by an in-situ substitution reaction can not only increase lithiophilicity but also stabilize the Li volume change, maintaining the integrity of the interface during repeated cycling. Density functional theory calculations show a high electron-tunneling energy barrier from Li metal to the EBS, indicating an excellent capacity for electron-blocking. EBS protected cells exhibit an improved critical current density of 1.2 mA cm-2 and stable cycling for over 400 h at 1 mA cm-2 (1 mAh cm-2) at room temperature. These results demonstrate an effective strategy for the suppression of Li dendrites and present fresh insight into the rational design of the SSE and Li metal interface.

scholarly journals A flexible electron-blocking interfacial shield for dendrite-free solid lithium metal batteries

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Hanyu Huo ◽  
Jian Gao ◽  
Ning Zhao ◽  
Dongxing Zhang ◽  
Nathaniel Graham Holmes ◽  
...  
Keyword(s):  
Solid State ◽  
Density Functional ◽  
Rational Design ◽  
Electron Tunneling ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Density Functional Theory Calculations ◽  
High Electron ◽  
High Electronic Conductivity ◽  
Battery Technology

AbstractSolid-state batteries (SSBs) are considered to be the next-generation lithium-ion battery technology due to their enhanced energy density and safety. However, the high electronic conductivity of solid-state electrolytes (SSEs) leads to Li dendrite nucleation and proliferation. Uneven electric-field distribution resulting from poor interfacial contact can further promote dendritic deposition and lead to rapid short circuiting of SSBs. Herein, we propose a flexible electron-blocking interfacial shield (EBS) to protect garnet electrolytes from the electronic degradation. The EBS formed by an in-situ substitution reaction can not only increase lithiophilicity but also stabilize the Li volume change, maintaining the integrity of the interface during repeated cycling. Density functional theory calculations show a high electron-tunneling energy barrier from Li metal to the EBS, indicating an excellent capacity for electron-blocking. EBS protected cells exhibit an improved critical current density of 1.2 mA cm−2 and stable cycling for over 400 h at 1 mA cm−2 (1 mAh cm−2) at room temperature. These results demonstrate an effective strategy for the suppression of Li dendrites and present fresh insight into the rational design of the SSE and Li metal interface.

scholarly journals Gated electron transport in rhodopsin and its relevance to GPCR activation

2019 ◽  
Author(s):  
Angela S Gehrckens ◽  
Andrew P Horsfield ◽  
Efthimios M C Skoulakis ◽  
Luca Turin
Keyword(s):  
Electron Transfer ◽  
Electron Transport ◽  
Density Functional ◽  
Electron Tunneling ◽  
Olfactory Receptors ◽  
Density Functional Theory Calculations ◽  
Zinc Ion ◽  
High Electron ◽  
Tunneling Mechanism ◽  
Gpcr Activation

AbstractWe identify, by density-functional theory calculations, an electron donor-bridge-acceptor (DBA) complex within the highest resolution X-ray diffraction structures of rhodopsin. The donor is a conserved tryptophan, the acceptor is a zinc ion surrounded by a tryptophan, a histidine and a conserved glutamate. The unusual environment of the zinc ion confers high electron affinity on the zinc site. The bridge is the retinal which can exist either in the neutral aldimine (Schiff’s base) or aldiminium (protonated) state. When the retinal is unprotonated, no electron transfer occurs. Upon protonation of the aldimine, the DBA complex conducts and a full electron charge is transferred from donor tryptophan to the zinc complex. This gated electron transfer creates the molecular equivalent of a tunnel triode. Since rhodopsin is the ancestor of GPCRs, we discuss the possible relevance of this gated electron transport to other GPCRs, in particular to olfactory receptors which have been proposed to use an electron tunneling mechanism to detect molecular vibrations.

scholarly journals Halogen bonding stabilizes acis-azobenzene derivative in the solid state: a crystallographic study

2017 ◽  
Vol 73 (2) ◽  
pp. 227-233 ◽  
Author(s):  
Marco Saccone ◽  
Antti Siiskonen ◽  
Franisco Fernandez-Palacio ◽  
Arri Priimagi ◽  
Giancarlo Terraneo ◽  
...  
Keyword(s):  
Solid State ◽  
Density Functional ◽  
Rational Design ◽  
Halogen Bond ◽  
Phase Segregation ◽  
Halogen Bonding ◽  
Density Functional Theory Calculations ◽  
Aliphatic Chain ◽  
Molecular Arrangement

Crystals oftrans- andcis-isomers of a fluorinated azobenzene derivative have been prepared and characterized by single-crystal X-ray diffraction. The presence of F atoms on the aromatic core of the azobenzene increases the lifetime of the metastablecis-isomer, allowing single crystals of thecis-azobenzene to be grown. Structural analysis on thecis-azobenzene, complemented with density functional theory calculations, highlights the active role of the halogen-bond contact (N...I synthon) in promoting the stabilization of thecis-isomer. The presence of a long aliphatic chain on the azobenzene unit induces a phase segregation that stabilizes the molecular arrangement for both thetrans- andcis-isomers. Due to the rarity ofcis-azobenzene crystal structures in the literature, our paper makes a step towards understanding the role of non-covalent interactions in driving the packing of metastable azobenzene isomers. This is expected to be important in the future rational design of solid-state, photoresponsive materials based on halogen bonding.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals CO2 activation through silylimido and silylamido zirconium hydrides supported on N-donor chelating SBA15 surface ligands

2016 ◽  
Vol 52 (12) ◽  
pp. 2577-2580 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Anissa Bendjeriou-Sedjerari ◽  
Edy Abou-Hamad ◽  
Kuo-Wei Huang ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Co2 Activation ◽  
Functional Theory ◽  
Surface Ligands ◽  
Different Types ◽  
Zirconium Hydrides

Density functional theory calculations and 2D 1H–13C HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(Si–O–)(Si–N)[Zr]H] and [(Si–NH–)(Si–X–)[Zr]H2] (XO or NH).

Quantum transport, electronic properties and molecular adsorptions in graphene

2021 ◽  
Vol 35 (08) ◽  
pp. 2130001
Author(s):  
Yoshitaka Fujimoto
Keyword(s):  
Electronic Properties ◽  
Quantum Transport ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Electronic Conductivity ◽  
Volume Ratio ◽  
Functional Study ◽  
Sensor Applications ◽  
Sensing Applications ◽  
High Electronic Conductivity

Molecular sensor applications are used in different fields including environmental monitoring and medical diagnosis. Graphene, a single atomic layer consisting of the hexagonally arranged carbon material, is one of the most promising materials for ideal channels in field-effect transistors to be used as electronic sensing applications owing to its lightweight, mechanical robustness, high electronic conductivity and large surface-to-volume ratio. This paper provides a review of molecular adsorptions, electronic properties and quantum transport of graphene based on the first-principles density-functional study. The adsorption properties of environmentally polluting or toxic molecules and electronic transport of graphene are revealed. The possibility of detecting these molecules selectively is also discussed for designing the graphene-based sensor applications.

PROPERTIES OF ALL-SOLID-STATE LITHIUM-ION RECHARGEABLE BATTERIES DEPOSITED BY RF MAGNETRON SPUTTERING

2013 ◽  
Vol 27 (22) ◽  
pp. 1350156 ◽  
Author(s):  
R. J. ZHU ◽  
Y. REN ◽  
L. Q. GENG ◽  
T. CHEN ◽  
L. X. LI ◽  
...  
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Solid State ◽  
Magnetron Sputtering ◽  
Coulombic Efficiency ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Rf Magnetron Sputtering ◽  
Rechargeable Batteries ◽  
Voltage Range

Amorphous V 2 O 5, LiPON and Li 2 Mn 2 O 4 thin films were fabricated by RF magnetron sputtering methods and the morphology of thin films were characterized by scanning electron microscopy. Then with these three materials deposited as the anode, solid electrolyte, cathode, and vanadium as current collector, a rocking-chair type of all-solid-state thin-film-type Lithium-ion rechargeable battery was prepared by using the same sputtering parameters on stainless steel substrates. Electrochemical studies show that the thin film battery has a good charge–discharge characteristic in the voltage range of 0.3–3.5 V, and after 30 cycles the cell performance turned to become stabilized with the charge capacity of 9 μAh/cm2, and capacity loss of single-cycle of about 0.2%. At the same time, due to electronic conductivity of the electrolyte film, self-discharge may exist, resulting in approximately 96.6% Coulombic efficiency.

Theoretical study of SnS2 encapsulated in Graphene as a promising anode material for K−ion batteries

2021 ◽  
Author(s):  
Xuxin Kang ◽  
Wei Xu ◽  
Xiangmei Duan
Keyword(s):  
Anode Material ◽  
Density Functional ◽  
Open Circuit Voltage ◽  
Electronic Conductivity ◽  
Density Functional Theory Calculations ◽  
Rechargeable Batteries ◽  
Open Circuit ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Low K

Abstract Rechargeable batteries with superior electronic conductivity, large capacity, low diffusion barriers and moderate open circuit voltage have attracted amount attention. Due to abundant resources and safety, as well as the high voltage and energy density, potassium ion batteries (KIBs) could be an ideal alternative to next−generation of rechargeable batteries. Based on the density functional theory calculations, we find that the SnS2 monolayer expands greatly during the potassiumization, which limits its practical application. The construction of graphene/SnS2/graphene (G/SnS2/G) heterojunction effectively prevents SnS2 sheet from deformation, and enhances the electronic conductivity. Moreover, the G/SnS2/G has not only a high theoretical special capacity of 680 mAh/g, but an ultra−low K diffusion barrier (0.08 eV) and an average open circuit voltage (0.22 V). Our results predict that the G/SnS2/G heterostructure could be used as a promising anode material for KIBs.

scholarly journals Computationally aided, entropy-driven synthesis of highly efficient and durable multi-elemental alloy catalysts

2020 ◽  
Vol 6 (11) ◽  
pp. eaaz0510 ◽  
Author(s):  
Yonggang Yao ◽  
Zhenyu Liu ◽  
Pengfei Xie ◽  
Zhennan Huang ◽  
Tangyuan Li ◽  
...  
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Density Functional Theory Calculations ◽  
Great Promise ◽  
Alloy Formation ◽  
Functional Theory ◽  
Excellent Thermal Stability ◽  
Design And Synthesis ◽  
Highly Efficient ◽  
Computational Strategy

Multi-elemental alloy nanoparticles (MEA-NPs) hold great promise for catalyst discovery in a virtually unlimited compositional space. However, rational and controllable synthesize of these intrinsically complex structures remains a challenge. Here, we report the computationally aided, entropy-driven design and synthesis of highly efficient and durable catalyst MEA-NPs. The computational strategy includes prescreening of millions of compositions, prediction of alloy formation by density functional theory calculations, and examination of structural stability by a hybrid Monte Carlo and molecular dynamics method. Selected compositions can be efficiently and rapidly synthesized at high temperature (e.g., 1500 K, 0.5 s) with excellent thermal stability. We applied these MEA-NPs for catalytic NH3 decomposition and observed outstanding performance due to the synergistic effect of multi-elemental mixing, their small size, and the alloy phase. We anticipate that the computationally aided rational design and rapid synthesis of MEA-NPs are broadly applicable for various catalytic reactions and will accelerate material discovery.

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.

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