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The insulating nature of the redox end members in Li–S batteries, α-S and Li2S, has the potential to limit the capacity and efficiency of this emerging energy storage system. Nevertheless, the mechanisms responsible for ionic and electronic transport in these materials remain a matter of debate. The present study clarifies these mechanisms—in both the adiabatic and nonadiabatic charge transfer regimes—by employing a combination of hybrid-functional-based and constrained density functional theory calculations. Charge transfer in Li2S is predicted to be adiabatic, and thus is well-described by conventional DFT methodologies. In sulfur, however, transitions between S8 rings are nonadiabatic. In this case, conventional DFT overestimates charge transfer rates by up to 2 orders of magnitude. Delocalized holes, and to a lesser extent, localized electron polarons, are predicted to be the most mobile electronic charge carriers in α-S; in Li2S, hole polarons dominate. Although all carriers exhibit extremely low equ...
| Authors: | Haesun Park; Nitin Kumar; Marko Melander; Tejs Vegge; Juan Maria Garcia Lastra; Donald J. Siegel | |
| Journal: | Chemistry of Materials | |
| Year: | 2018 | |
| DOI: | 10.1021/acs.chemmater.7b04618 | |
| Publication date: | 16-Jan-2018 |
We recently generalized the formerly alignment-dependent multivariate image analysis applied to quantitative structure–activity relationships (MIA-QSAR) method through the application of the discrete Fourier transform (DFT), allowing for its application to noncongruent and structurally dive ... more
Proteomic Analysis of the Downstream Signaling Network of PARP1
Poly-ADP-ribosylation (PARylation) is a protein posttranslational modification (PTM) that is critically involved in many biological processes that are linked to cell stress responses. It is catalyzed by a class of enzymes known as poly-ADP-ribose polymerases (PARPs). In particular, PARP1 is ... more
Oxygen Activation and Energy Conservation by Cytochrome c Oxidase
This review focuses on the type A cytochrome c oxidases (CcO), which are found in all mitochondria and also in several aerobic bacteria. CcO catalyzes the respiratory reduction of dioxygen (O2) to water by an intriguing mechanism, the details of which are fairly well understood today as a r ... more
Rohm and Haas Powder Coatings is delighted to announce that its Reading, Pennsylvania, facility is the first site in the world to receive the RCMS® Site Certification awarded by the American Chemical Council (ACC). When Raj Gupta, Chairman and CEO of Rohm and Haas Company, became Chairman ... more
American Chemical Society Publications
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