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At least 379 records · Page 21

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DOE OSTI2020

Nitride- and oxide-modified electrode compositions and their methods of making

Compositions and methods of making compositions are provided for nitride- and/or oxide-modified electrode compositions. In certain embodiments, the nitride- and/or oxide-modified compositions have the general formula M 1-z M′ z OaF 3-x N y . Such compositions may be used as bulk or surface compositions, and used in a battery as the anode or cathode. In other embodiments, the electrode includes a surface coating composition selected from metal nitrides and metal oxides, and a core composition having the formula M 1-z M′ z OaF 3-x N y , or an oxide fluoride.

Bridges, Craig A.↗

DOE OSTI2021

Stable fluorinated alkylated lithium malonatoborate salts for lithium-ion battery applications

The invention is directed in a first aspect to electrolyte salt of the general formula Li+Z−, wherein Z− has the following chemical formula: wherein R1 is an alkyl group (R′) containing at least one and up to twelve carbon atoms, and R2 and R3 are independently selected from fluorine atom, hydrocarbon groups R, alkoxy groups (—OR), and ester groups —OC(O)R, wherein R2 and R3 can optionally interconnect via R functionalities to form a boron-containing ring. The invention is also directed to electrolyte compositions in which the above electrolyte salt is incorporated. The invention is further directed to lithium-ion batteries containing these electrolytes.

Sun, Xiao-Guang↗

DOE OSTI2021

Continuous method for preparing carbonate esters

In one embodiment, a continuous process for preparing organic carbonate solvent of Formula (I) as described herein comprises contacting a first reactant (an alcohol) with a reactive carbonyl source (carbonyldiimidazole (CDI) or an alkylchloroformate) in the presence of a catalyst in reaction stream flowing through a continuous flow reactor at temperature 20° C. to about 160° C. and at a flow rate providing a residence time in the range of about 0.1 minute to about 24 hours; collecting a reactor effluent exiting from the continuous flow reactor; recovering a crude product from the reactor effluent; and distilling the crude product to obtain the organic carbonate compound of Formula (I). In another embodiment, the first reactant is an epoxide and the carbonyl source is carbon dioxide.

Dzwiniel, Trevor L.↗

DOE OSTI2021

Fatty acid derived alkyl ether fuels for compression ignition

A fuel for an internal combustion engine includes a fatty alkyl ether having a formula corresponding to formula (II): wherein x is 1-8, and y is 0 to 3; and the alkyl is an alkyl group having a number of carbon atoms that is less than the number of carbon atoms in the alkyl chain on the opposite side of the oxygen atom. The fatty alky ether can be used as a neat fuel or blend with biodiesel, diesel, ethanol or other fuels. The fatty alkyl ethers are improved in cetane number and cold flow properties over a biodiesel with fatty acid methyl acid methyl ester compounds. This is particularly valuable for compression ignition engines. A method of combustion in several types of engines is also disclosed.

Monroe, Eric↗

DOE OSTI2022

Imidazoles and imidazolium cations with exceptional alkaline stability

The invention provides: imidazole and imidazolium compounds of formulas (I) and (II): polymers containing a plurality of imidazolium-containing repeating units of formula (III′): and membranes and devices comprising the polymers. Also provided are methods of making the inventive compounds and polymers.

Coates, Geoffrey W.↗

DOE OSTI2022

Diamine solvent system for CO 2 capture

Disclosed herein is a method and system for CO 2 removal from a gas stream using a diamine solvent having a Formula I R 1 (R 2 )N-L 1 -NH-R 3 . With respect to Formula I, each of R 1 and R 2 independently is aliphatic, cycloaliphatic, or R 1 and R 2 together with the nitrogen to which they are attached, form a heterocyclyl ring; L 1 is aliphatic, cycloaliphatic, or L 1 and R 1 together with the nitrogen to which they are attached form a heterocyclyl ring; and R 3 is aliphatic, cycloaliphatic, cycloalkylalkyl, or alkoxyalkyl. And/or the compound may have a viscosity of less than 75 cP at a CO 2 -loading of 40 mol % and at a temperature of 40° C.

Malhotra, Deepika↗

DOE OSTI2022

High power, extended temperature range-capable, highly abuse overcharge and discharge tolerant rechargeable battery cell and pack

Provided are electrochemical secondary cells that exhibit excellent abuse tolerance, deep discharge and overcharge conditions including at extreme temperatures and remain robust and possess excellent performance. Cells as provided herein include: a cathode a polycrystalline cathode electrochemically active material including the formula Li1+xMO2+y, wherein −0.9≤x≤0.3, −0.3≤y≤0.3, and wherein M includes Ni at 80 atomic percent or higher relative to total M, the cathode electrochemically active material comprising a non-uniform distribution of Co; an anode including an anode electrochemically active material of the formula Li4+aTi5O12+b wherein −0.3≤a≤3.3, −0.3≤b≤0.3; and wherein the anode and the cathode each independently include a current collector substrate comprising aluminium.

Sahin, Kenan↗

DOE OSTI2022

Stout Smearing on a Quantum Computer

Smearing of gauge-field configurations in lattice field theory improves the results of lattice simulations by suppressing high energy modes from correlation functions. In quantum simulations, high kinetic energy eigenstates are introduced when the time evolution operator is approximated such as Trotterization. While improved Trotter product formulae exist to reduce the errors, they have diminishing accuracy returns with respect to resource costs. Therefore having an algorithm that has fewer resources than an improved Trotter formula is desirable. In this work I develop a representation agnostic method for quantum smearing and show that it reduces the coupling to high energy modes in the discrete nonabelian gauge theory $D_4$

Gustafson, Erik J.↗

DOE OSTI2022

ZrCoBi based half Heuslers with high thermoelectric conversion efficiency

A ZrCoBi-based p-type half-Heusler material can have a formula: ZrCoBi$_{1-x-y}$Sn$_{x}$Sb$_{y}$, where x can vary between 0.01 and 0.25, and y can vary between 0 and 0.2. An average dimensionless figure-of-merit (ZT) for the material can be greater than or equal to about 0.80 as calculated by an integration method for temperatures between 300 and 973 K. A ZrCoBi-based n-type half-Heusler material can have a formula: ZrCo$_{1-x}$Ni$_{x}$Bi$_{1-y}$Sb$_{y}$, where x can vary between 0.01 and 0.25, and y can vary between 0 and 0.3. The material has an average dimensionless figure-of-merit (ZT) is greater than or equal to about 0.65 as calculated by an integration method for temperatures between 300 and 973 K.

Ren, Zhifeng↗

DOE OSTI2022

Solvents and slurries comprising a poly(carboxylic acid) binder for silicon electrode manufacture

A binder solution for manufacturing silicon-based anodes useful for lithium-ion electrochemical cells is described herein. The binder solution comprises a poly(carboxylic acid) binder dissolved in a mixed solvent system comprising an amide solvent of Formula I, as described herein, and a second solvent which can be water and/or an organic solvent. The binder preferably comprises poly(acrylic acid). The mixed solvent system comprises about 10 to about 99 vol % of the amide solvent of Formula I. The binder solution is utilized as a solvent for a slurry of silicon-containing particles for preparing a silicon-containing electrode. The slurries made with the mixed solvent systems have higher viscosity and are more stable than slurries containing the same concentrations of silicon particle, carbon particles, and binder in water as the sole solvent.

Zhang, Lu↗

DOE OSTI2023

Cathodes and electrolytes for rechargeable magnesium batteries and methods of manufacture

The invention relates to Chevrel-phase materials and methods of preparing these materials utilizing a precursor approach. The Chevrel-phase materials are useful in assembling electrodes, e.g., cathodes, for use in electrochemical cells, such as rechargeable batteries. The Chevrel-phase materials have a general formula of Mo 6 Z 8 (Z=sulfur) or Mo 6 Z 1 8-yZ 2 y (Z 1 =sulfur; Z 2 =selenium), and partially cuprated Cu 1 Mo 6 S 8 as well as partially de-cuprated Cu 1-x Mg x Mo 6 S 8 and the precursors have a general formula of M x Mo 6 Z 8 or M x Mo 6 Z 1 8-yZ 2 y , M=Cu. The cathode containing the Chevrel-phase material in accordance with the invention can be combined with a magnesium-containing anode and an electrolyte.

Kumta, Prashant N.↗

DOE OSTI2023

Zintl compounds with high thermoelectric performance and methods of manufacture thereof

Systems and methods discussed herein relate to Zintl-type thermoelectric materials, including a p-type thermoelectric material according to the formula AM y X y , and includes at least one of calcium (Ca), europium (Eu), ytterbium (Yb), and strontium (Sr), and has a ZT of the above about 0.60 above 675K. The n-type thermoelectric component includes magnesium (Mg), tellurium (Te), antimony (Sb), and bismuth (Bi) according to the formula Mg 3.2 Sb 1.3 Bi 0.5-x Te x that has an average ZT above 0.8 from 400K to 800K. The p-type and n-type materials discussed herein may be used alone, in combination with other materials, or in combination with each other in various configurations.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2023

Continuous method for preparing carbonate esters

Dzwiniel, Trevor L.↗

DOE OSTI2023

Surface-functionalized silicon anode for high energy lithium ion batteries

A composition includes a silicon nanoparticle having surface-attached groups, and the silicon nanoparticle is represented by the formula: [Si]-[linker]-[terminal group]. In the formula [Si] represents the surface of the silicon nanoparticle; [terminal group] is a moiety that is configured for further reaction or is compatible with the electrolyte; and [linker] is a group linking the surface of the silicon nanoparticle to the [terminal group].

Zhang, Zhengcheng↗

DOE OSTI2023

Organic electroluminescent materials and devices

A compound of Formula X wherein ring A is absent, or present and selected from a 5-membered or 6-membered, carbocyclic or heterocyclic ring, which is optionally substituted; ring B is absent, or present and selected from a 5-membered or 6-membered, carbocyclic or heterocyclic ring, which is optionally substituted; and at least one of ring A or ring B is present, and the hash line represents ring A fused to ring N—W 1 —W 3 and ring B fused to ring N—W 4 —W 6 ; W 1 , W 2 , W 3 , W 4 , W 5 , and W 6 are independently selected from CR 1 or N; Z is selected from CR Z or N; and Y is selected from a group consisting of C(R 2 ) 2 , B(R 2 ) 2 , Al(R 2 ) 2 , Si(R 2 ) 2 , and Ge(R 2 ) 2 . An optoelectronic device selected from the group consisting of a photovoltaic device, a photodetector device, a photosensitive device, and an OLED, the optoelectronic device including an organic layer that comprises a compound of Formula X. A consumer product that includes the optoelectronic device.

Thompson, Mark E.↗

DOE OSTI2023

Organic electroluminescent materials and devices

A compound of Formula X wherein ring A is absent, or present and selected from a 5-membered or 6-membered, carbocyclic or heterocyclic ring, which is optionally substituted; ring B is absent, or present and selected from a 5-membered or 6-membered, carbocyclic or heterocyclic ring, which is optionally substituted; and at least one of ring A or ring B is present, and the hash line represents ring A fused to ring N—W 1 —W 2 and ring B fused to ring N—W 3 —W 4 ; W 1 , W 2 , W 3 , W 4 , W 5 , and W 6 are independently selected from CR 1 or N; Z is selected from CR Z or N; and Y is selected from a group consisting of C(R 2 ) 2 , B(R 2 ) 2 , Al(R 2 ) 2 , Si(R 2 ) 2 , and Ge(R 2 ) 2 . An optoelectronic device selected from the group consisting of a photovoltaic device, a photodetector device, a photosensitive device, and an OLED, the optoelectronic device including an organic layer that comprises a compound of Formula X. A consumer product that includes the optoelectronic device.

Thompson, Mark E.↗

DOE OSTI2024

On gauge amplitudes first appearing at two loops

We study scattering amplitudes in massless non-abelian gauge theory where all outgoing gluons have positive helicity. It has been argued recently by Costello that for a particular fermion representation (8 fundamentals plus one antisymmetric-tensor representation in SU(N)) the one-loop amplitudes vanish identically. We show that this vanishing leads to previously-observed identities among one-loop color-ordered partial amplitudes. We then turn to two loops, where Costello has computed the all-plus amplitudes for this theory, as rational functions of the kinematics for any number of gluons using the celestial chiral algebra (CCA) bootstrap. We show that in dimensional regularization, these two-loop amplitudes are not rational, and they are not even finite as ϵ → 0. However, the finite remainder for four gluons agrees with the formula by Costello. In addition, we provide a mass regulator for the infrared-divergent loop integrals; with this regulator, the CCA bootstrap formula is recovered exactly. Finally, we use the CCA bootstrap to compute the double-trace terms in the theory at two loops for an arbitrary number of gluons.

Dixon, Lance J↗

DOE OSTI2024

Bilateral amines for defect passivation and surface protection in perovskite solar cells

Described herein is an ink solution, comprising: i. a composition having the formula ABX 3 ; ii. a compound having the formula NH 2 —R 1 —NH 2 ; and iii. a solvent. Methods for producing polycrystalline perovskite films using the ink solutions described herein in a fast blading process and the use of the films in photoactive and photovoltaic applications are additionally described.

Huang, Jinsong↗