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Issue 17, 2018
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Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics

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Abstract

We report the result of a large-scale first-principles molecular dynamics simulation under different electric biases performed to understand the charge transfer process coupling with lithium deposition and desolvation processes. We applied the effective screening medium (ESM) method to control the bias across the electrode/solution interface, and simulated a series of Li de-solvation and Li-deposition reactions occurring under the bias. Solvated Li+ in the bulk propylene carbonate migrates to the Si electrode surface and gradually de-solvates through the transition state. Introducing the blue-moon ensemble method, we determined the possible structures and activation energies for the transition states.

Graphical abstract: Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics

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Publication details

The article was received on 22 Dec 2017, accepted on 03 Mar 2018 and first published on 05 Mar 2018


Article type: Paper
DOI: 10.1039/C7CP08569A
Citation: Phys. Chem. Chem. Phys., 2018,20, 11586-11591
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    Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics

    T. Ohwaki, T. Ozaki, Y. Okuno, T. Ikeshoji, H. Imai and M. Otani, Phys. Chem. Chem. Phys., 2018, 20, 11586
    DOI: 10.1039/C7CP08569A

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