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Energy and Environmental Science, ISSN 1754-5692, 03/2012, Volume 5, Issue 3, pp. 6196 - 6205
Journal Article
Nature Nanotechnology, ISSN 1748-3387, 12/2016, Volume 11, Issue 12, pp. 1031 - 1038
A significant amount of battery research and development is underway, both in academia and industry, to meet the demand for electric vehicle applications. When... 
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 10/2013, Volume 135, Issue 41, pp. 15364 - 15372
In this paper we report on a kinetics study of the discharge process and its relationship to the charge overpotential in a Li-O2 cell for large surface area... 
Journal Article
ACS Nano, ISSN 1936-0851, 04/2015, Volume 9, Issue 4, pp. 4129 - 4137
Although lithium-oxygen batteries are attracting considerable attention because of potential for extremely high energy density, their practical use has been... 
oxygen evolution reaction | carbon nanotube | lithium oxygen batteries | molybdenum carbide nanoparticles | nanostructures | Carbon nanotube | Molybdenum carbide nanoparticles | Nanostructures | Oxygen evolution reaction | Lithium oxygen batteries
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 12/2018, Volume 122, Issue 50, pp. 28629 - 28636
Journal Article
2004, ISBN 9781402021176, viii, 372
Using Quantum Calculations of NMR Properties to Elucidate Local and Mid-Range Structures in Amorphous Oxides, Nitrides and Aluminosilicates.- Molecular... 
Computer simulation | Materials science | Physics | Materials | Polymer Sciences | Chemistry | Materials Science
Book
Journal of Chemical Physics, ISSN 0021-9606, 09/2007, Volume 127, Issue 12, pp. 124105 - 124105-8
Two modifications of Gaussian-4 (G4) theory [ L. A. Curtiss , J. Chem. Phys. 126 , 084108 ( 2007 ) ] are presented in which second- and third-order... 
DENSITY-FUNCTIONAL THEORIES | 2ND-ROW COMPOUNDS | MODEL CHEMISTRY | COMPLETE BASIS-SET | COMPUTATIONAL THERMOCHEMISTRY | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO THERMOCHEMISTRY | ZERO-POINT ENERGIES | ATOMS ALUMINUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIZATION ENERGIES
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2014, Volume 136, Issue 1, pp. 104 - 107
The thermodynamically leveraged conversion of ethers and alcohols to saturated hydrocarbons is achieved efficiently with low loadings of homogeneous M(OTf)n +... 
Alcohols - chemistry | Metals - chemistry | Time Factors | Computer Simulation | Ethers - chemistry | Molecular Structure | Catalysis | Mesylates - chemistry | Lead - chemistry | Hydrogenation | Palladium - chemistry | Research | Transition metal compounds | Ethers | Thermodynamic activity | Analysis
Journal Article
Molecular Physics, ISSN 0026-8976, 06/2019, Volume 117, Issue 9-12, pp. 1459 - 1468
Oxidative decomposition of solid lithium peroxide is an important part of the charging process in a Li-O 2 battery. In this paper, we investigate oxidative... 
lithium peroxide | Oxidative decomposition | charge overpotential | density functional theory | Stoichiometry | Oxygen | Charging | Sequences | Storage systems | Lithium | Decomposition | Batteries | Exothermic reactions | Metal air batteries | Dependence | Reaction kinetics | Clusters | Oxidation | Chemical evolution | Energy storage
Journal Article
ACS NANO, ISSN 1936-0851, 04/2015, Volume 9, Issue 4, pp. 4129 - 4137
Although lithium oxygen batteries are attracting considerable attention because of the potential for an extremely high energy density, their practical use has... 
oxygen evolution reaction | carbon nanotube | RECHARGEABLE LI-O-2 BATTERIES | MATERIALS SCIENCE, MULTIDISCIPLINARY | LI2O2 | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | lithium oxygen batteries | CATALYST | nanostructures | CHEMISTRY, MULTIDISCIPLINARY | CARBON NANOTUBES | ELECTRODE | molybdenum carbide nanoparticles
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 03/2013, Volume 15, Issue 11, pp. 3764 - 3771
We report on the use of a petroleum coke-based activated carbon (AC) with very high surface area for a Li-O(2) battery cathode without the use of any... 
Journal Article
ACS Applied Materials and Interfaces, ISSN 1944-8244, 11/2014, Volume 6, Issue 21, pp. 19299 - 19307
Superoxide based metal-air (or metal-oxygen) batteries, including potassium and sodium-oxygen batteries, have emerged as promising alternative chemistries in... 
ion selective separator | crossover | potassium-oxygen battery | metal-air batteries | side reactions
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2007, Volume 126, Issue 8, pp. 084108 - 084108-12
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 10/2019, Volume 123, Issue 1, pp. 171 - 186
Single-site heterogeneous catalysts (SSHC) have received increasing attention due to their well-defined active sites and potentially high specific activity.... 
DENSITY FUNCTIONALS | PROPANE DEHYDROGENATION | CORRELATED MOLECULAR CALCULATIONS | TRANSITION-METAL | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REVERSIBLE HETEROLYTIC CLEAVAGE | CHEMISTRY, PHYSICAL | MAIN-GROUP THERMOCHEMISTRY | GAUSSIAN-BASIS SETS | PROPYLENE HYDROGENATION | SITE HETEROGENEOUS CATALYSTS
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 04/2013, Volume 117, Issue 16, pp. 8041 - 8049
Journal Article
Nature, ISSN 0028-0836, 01/2016, Volume 529, Issue 7586, pp. 377 - 382
Batteries based on sodium superoxide and on potassium superoxide have recently been reported(1-3). However, there have been no reports of a battery based on... 
REDUCED GRAPHENE OXIDE | DISPROPORTIONATION | REDUCTION | CLUSTERS | STABILITY | MULTIDISCIPLINARY SCIENCES | ARCHITECTURE | ELECTRODE | CATALYST | SPECTRA | LI-O-2 | Engineering design | Lithium cells | Usage | Superoxide | Design and construction | Methods | Lithium | Fourier transforms | Oxygen | Batteries | Spectrum analysis
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2001, Volume 22, Issue 9, pp. 976 - 984
Medium basis sets based upon contractions of Gaussian primitives are developed for the third‐row elements Ga through Kr. The basis functions generalize the... 
ab initio | Hartree–Fock | basis sets | third‐row elements | Third-row elements | Ab initio | Hartree-Fock | Basis sets
Journal Article
Nature Communications, ISSN 2041-1723, 08/2013, Volume 4, Issue 1, p. 2383
The lithium-oxygen battery, of much interest because of its very high-energy density, presents many challenges, one of which is a high-charge overpotential... 
NANOPARTICLES | RECHARGEABLE LI-O-2 BATTERIES | MULTIDISCIPLINARY SCIENCES | AIR BATTERIES | NANOPORES | CATALYST | ATOMIC LAYER DEPOSITION | ELECTROLYTES | CHALLENGES
Journal Article