Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study

2016 ◽  
Vol 120 (48) ◽  
pp. 27128-27134 ◽  
Author(s):  
Md Mahbubul Islam ◽  
Adri C. T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Ethylene Carbonate ◽  
Reductive Decomposition ◽  
Decomposition Reactions ◽  
Explicit Electron

scholarly journals Electrokinetic and Impedimetric Dynamics of FeCo-Nanoparticles on Glassy Carbon Electrode

Nano Hybrids ◽  
2013 ◽  
Vol 3 ◽  
pp. 1-23 ◽  
Author(s):  
Chinwe O. Ikpo ◽  
Njagi Njomo ◽  
Kenneth I. Ozoemena ◽  
Tesfaye Waryo ◽  
Rasaq A. Olowu ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Glassy Carbon Electrode ◽  
Glassy Carbon ◽  
Transfer Process ◽  
Dimethyl Carbonate ◽  
Electrochemical Impedance ◽  
Ethylene Carbonate ◽  
Carbon Electrode ◽  
Electron Transfer Process ◽  
Feco Nanoparticles

The electrochemical dynamics of a film of FeCo nanoparticles were studied on a glassy carbon electrode (GCE). The film was found to be electroactive in 1 M LiClO4 containing 1:1 v/v ethylene carbonate dimethyl carbonate electrolyte system. Cyclic voltammetric experiments revealed a diffusion-controlled electron transfer process on the GCE/FeCo electrode surface. Further interrogation on the electrochemical properties of the FeCo nanoelectrode in an oxygen saturated 1 M LiClO4 containing 1:1 v/v ethylene-carbonate-dimethyl carbonate revealed that the nanoelectrode showed good response towards the electro-catalytic reduction of molecular oxygen with a Tafel slope of about 120 mV which is close to the theoretical 118 mV for a single electron transfer process in the rate limiting step; and a transfer coefficient (α) of 0.49. The heterogeneous rate constant of electron transfer (ket), exchange current density (io) and time constant (τ) were calculated from data obtained from electrochemical impedance spectroscopy and found to have values of 2.3 x 10-5 cm s-1, 1.6 x 10-4 A cm-2 and 2.4 x 10-4 s rad-1, respectively.

scholarly journals A Computational Comparison of Ether and Ester Electrolyte Stability on a Ca Metal Anode

2021 ◽  
Vol 2021 ◽  
pp. 1-13
Author(s):  
Diana Liepinya ◽  
Manuel Smeu
Keyword(s):  
Ethylene Carbonate ◽  
Stable Solution ◽  
Electrolyte Solutions ◽  
Ab Initio Molecular Dynamics ◽  
Excess Charge ◽  
Decomposition Products ◽  
Metal Anode ◽  
Decomposition Reactions ◽  
Charge Analysis ◽  
Dynamics Simulations

Ca-ion batteries (CIBs) have the potential to provide inexpensive energy storage, but their realization is impeded by the lack of suitable electrolytes. Motivated by recent experimental progress, we perform ab initio molecular dynamics simulations to investigate early decomposition reactions at the anode-electrolyte interface. By examining different combinations of solvent—tetrahydrofuran (THF) or ethylene carbonate (EC)—and salt—Ca(BH4)2, Ca(BF4)2, Ca(BCl4)2, and Ca(ClO4)2—we identify a variety of behavioral trends between electrolyte solutions. Next, we perform a separate trajectory with pure THF and gradually increased negative charge; despite an addition of -32e, no THF decomposition is detected. Charge analysis reveals that in a reductive environment, THF distributes excess charge evenly across its hydrocarbon backbone, while EC concentrates charge on its ester oxygens and carbonyl carbon, resulting in decomposition. Graphs of charge vs. time for both solvents reveal that EC decomposition products can be reduced by up to five electrons, while those of THF are limited to a single electron. Ultimately, we find Ca(BH4)2 and THF to be the most stable solution investigated herein, corroborating experimental evidence of its suitability as a CIB electrolyte.

scholarly journals Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

2017 ◽  
Vol 8 (4) ◽  
pp. 2597-2609 ◽  
Author(s):  
Kenley M. Pelzer ◽  
Álvaro Vázquez-Mayagoitia ◽  
Laura E. Ratcliff ◽  
Sergei Tretiak ◽  
Raymond A. Bair ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Charge Transfer ◽  
Charge Transport ◽  
Ab Initio ◽  
Organic Semiconductors ◽  
Multiscale Approach ◽  
Classical Approach ◽  
Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

Molecular dynamics investigation of reduced ethylene carbonate aggregation at the onset of solid electrolyte interphase formation

2019 ◽  
Vol 21 (40) ◽  
pp. 22449-22455 ◽  
Author(s):  
Mathew J. Boyer ◽  
Gyeong S. Hwang
Keyword(s):  
Molecular Dynamics ◽  
Solid Electrolyte ◽  
Ethylene Carbonate ◽  
Solid Electrolyte Interphase ◽  
Reactive Intermediates ◽  
P Concentration

Concentration dependent aggregation of reduced ethylene carbonate through Li+ mediation allows for radical combination reactions between the reactive intermediates to stable products such as ethylene dicarbonate.

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