Structures and Energetics of Hydrated Oxygen Anion Clusters

2005 ◽  
Vol 109 (33) ◽  
pp. 7418-7428 ◽  
Author(s):  
Daniel M. Chipman ◽  
John Bentley
Keyword(s):  
Oxygen Anion ◽  
Anion Clusters

Structures of Hydrated Oxygen Anion Clusters:  DFT Calculations for O-(H2O)n, O2-(H2O)n, and O3-(H2O)n(n= 0−4)

2003 ◽  
Vol 107 (7) ◽  
pp. 962-967 ◽  
Author(s):  
Takamasa Seta ◽  
Mitsuo Yamamoto ◽  
Masateru Nishioka ◽  
Masayoshi Sadakata
Keyword(s):  
Dft Calculations ◽  
Oxygen Anion ◽  
Anion Clusters

ChemInform Abstract: Homogenous Catalysis by Transition-Metal Oxygen Anion Clusters

ChemInform ◽  
2010 ◽  
Vol 27 (7) ◽  
pp. no-no
Author(s):  
C. L. HILL ◽  
C. M. PROSSER-MCCARTHA
Keyword(s):  
Transition Metal ◽  
Oxygen Anion ◽  
Homogenous Catalysis ◽  
Anion Clusters

Photocatalytic processes with tungsten oxygen anion clusters

10.2741/1156 ◽  
2003 ◽  
Vol 8 (6) ◽  
pp. s813-825 ◽  
Author(s):  
Elias Papaconstantinou
Keyword(s):  
Oxygen Anion ◽  
Anion Clusters ◽  
Photocatalytic Processes

Homogeneous catalysis by transition metal oxygen anion clusters

1995 ◽  
Vol 143 ◽  
pp. 407-455 ◽  
Author(s):  
Craig L. Hill ◽  
Christina M. Prosser-McCartha
Keyword(s):  
Transition Metal ◽  
Homogeneous Catalysis ◽  
Oxygen Anion ◽  
Anion Clusters

Structure of Hydrated Oxygen Anion Clusters: DFT Calculations for O-(H2O)n, O2-(H2O)n, and O3-(H2O)n (n = 0—4).

ChemInform ◽  
2003 ◽  
Vol 34 (21) ◽  
Author(s):  
Takamasa Seta ◽  
Mitsuo Yamamoto ◽  
Masateru Nishioka ◽  
Masayoshi Sadakata
Keyword(s):  
Dft Calculations ◽  
Oxygen Anion ◽  
Anion Clusters

Effect of High Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: a Molecular Dynamics Study of PEO-LiTFSI

2018 ◽  
Author(s):  
Nicola Molinari ◽  
Jonathan P. Mailoa ◽  
Boris Kozinsky
Keyword(s):  
Polymer Electrolyte ◽  
Salt Concentration ◽  
Rational Design ◽  
Material System ◽  
Ion Dynamics ◽  
High Concentration ◽  
Anion Clusters ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

<div> <div> <div> <p>The model and analysis methods developed in this work are generally applicable to any polymer electrolyte/cation-anion combination, but we focus on the currently most prominent polymer electrolyte material system: poly(ethylene) oxide/Li- bis(trifluoromethane) sulfonamide (PEO + LiTFSI). The obtained results are surprising and challenge the conventional understanding of ionic transport in polymer electrolytes: the investigation of a technologically relevant salt concentration range (1 - 4 M) revealed the central role of the anion in coordinating and hindering Li ion movement. Our results provide insights into correlated ion dynamics, at the same time enabling rational design of better PEO-based electrolytes. In particular, we report the following novel observations. 1. Strong binding of the Li cation with the polymer competes with significant correlation of the cation with the salt anion. 2. The appearance of cation-anion clusters, especially at high concentration. 3. The asymmetry in the composition (and therefore charge) of such clusters; specifically, we find the tendency for clusters to have a higher number of anions than cations.</p> </div> </div> </div>

Effect of High Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: a Molecular Dynamics Study of PEO-LiTFSI

2018 ◽  
Author(s):  
Nicola Molinari ◽  
Jonathan P. Mailoa ◽  
Boris Kozinsky
Keyword(s):  
Polymer Electrolyte ◽  
Salt Concentration ◽  
Rational Design ◽  
Material System ◽  
Ion Dynamics ◽  
High Concentration ◽  
Anion Clusters ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

<div> <div> <div> <p>The model and analysis methods developed in this work are generally applicable to any polymer electrolyte/cation-anion combination, but we focus on the currently most prominent polymer electrolyte material system: poly(ethylene) oxide/Li- bis(trifluoromethane) sulfonamide (PEO + LiTFSI). The obtained results are surprising and challenge the conventional understanding of ionic transport in polymer electrolytes: the investigation of a technologically relevant salt concentration range (1 - 4 M) revealed the central role of the anion in coordinating and hindering Li ion movement. Our results provide insights into correlated ion dynamics, at the same time enabling rational design of better PEO-based electrolytes. In particular, we report the following novel observations. 1. Strong binding of the Li cation with the polymer competes with significant correlation of the cation with the salt anion. 2. The appearance of cation-anion clusters, especially at high concentration. 3. The asymmetry in the composition (and therefore charge) of such clusters; specifically, we find the tendency for clusters to have a higher number of anions than cations.</p> </div> </div> </div>

scholarly journals The study on the reaction of gas-phase Cr<sub><italic>x</italic></sub>N<sup>−</sup> (<italic>x=</italic>2–7) anion clusters with CO<sub>2</sub>

2020 ◽  
Vol 50 (9) ◽  
pp. 1169-1176
Author(s):  
Haiyan Zhou ◽  
Ming Wang ◽  
Jiatong Cui ◽  
Chuanxin Sun ◽  
Jiabi Ma
Keyword(s):  
Gas Phase ◽  
Anion Clusters

scholarly journals Reaction of tungsten anion clusters with molecular and atomic nitrogen

2003 ◽  
Vol 119 (19) ◽  
pp. 10307-10312 ◽  
Author(s):  
Young Dok Kim ◽  
Davor Stolcic ◽  
Matthias Fischer ◽  
Gerd Ganteför
Keyword(s):  
Atomic Nitrogen ◽  
Anion Clusters
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