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Theoretical investigation of lithium ions' nucleation performance on metal-doped Cu surfaces

Identifikátory výsledku

  • Kód výsledku v IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F19%3A10242879" target="_blank" >RIV/61989100:27740/19:10242879 - isvavai.cz</a>

  • Výsledek na webu

    <a href="https://www.sciencedirect.com/science/article/pii/S2095495618312683?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2095495618312683?via%3Dihub</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.jechem.2019.01.021" target="_blank" >10.1016/j.jechem.2019.01.021</a>

Alternativní jazyky

  • Jazyk výsledku

    angličtina

  • Název v původním jazyce

    Theoretical investigation of lithium ions' nucleation performance on metal-doped Cu surfaces

  • Popis výsledku v původním jazyce

    Lithium metal batteries (LMBs) of an ultrahigh theoretical energy density have attracted lots of attentions for a wide range of practical applications. However, there are still numerous challenges in LMBs system, such as poor cycling performance, complicated interfacial reactions, low Coulombic efficiency, and uncontrollable lithium dendrites. Understanding Li+ ions&apos; nucleation mechanism is essential to tackle the uncontrolled growth of lithium dendrites. However, the nucleation behavior of Li+ ions is interfered by the structural complexities of existing substrates during the reduplicative plating/stripping process and the rational mechanism of uniform nucleation of Li+ ions has not been clearly understood from the theoretical point of view. In our work, first-principles theoretical calculations are carried out to investigate the Li+ ions nucleation performance on metal-doped Cu surfaces (MDCSs) and the key descriptors that determines the properties of various MDCSs are systematically summarized. It is found that the introduction of heterogeneous doping Ag and Zn atoms will induce a gradient adsorption energy on MDCSs, and such gradient deposition sites can reduce the diffusion barriers and accelerate the diffusion rates of Li+ ions dynamically. By maneuvering the Li+ ions nucleation on MDCSs, a dendrite-free lithium metal anode can be achieved without the use of porous matrixes and complex synthesis process, which can be attributed to suppress the uncontrollable lithium dendrites for realizing the high-efficiency LMBs. (C) 2019 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. and Science Press. All rights reserved.

  • Název v anglickém jazyce

    Theoretical investigation of lithium ions' nucleation performance on metal-doped Cu surfaces

  • Popis výsledku anglicky

    Lithium metal batteries (LMBs) of an ultrahigh theoretical energy density have attracted lots of attentions for a wide range of practical applications. However, there are still numerous challenges in LMBs system, such as poor cycling performance, complicated interfacial reactions, low Coulombic efficiency, and uncontrollable lithium dendrites. Understanding Li+ ions&apos; nucleation mechanism is essential to tackle the uncontrolled growth of lithium dendrites. However, the nucleation behavior of Li+ ions is interfered by the structural complexities of existing substrates during the reduplicative plating/stripping process and the rational mechanism of uniform nucleation of Li+ ions has not been clearly understood from the theoretical point of view. In our work, first-principles theoretical calculations are carried out to investigate the Li+ ions nucleation performance on metal-doped Cu surfaces (MDCSs) and the key descriptors that determines the properties of various MDCSs are systematically summarized. It is found that the introduction of heterogeneous doping Ag and Zn atoms will induce a gradient adsorption energy on MDCSs, and such gradient deposition sites can reduce the diffusion barriers and accelerate the diffusion rates of Li+ ions dynamically. By maneuvering the Li+ ions nucleation on MDCSs, a dendrite-free lithium metal anode can be achieved without the use of porous matrixes and complex synthesis process, which can be attributed to suppress the uncontrollable lithium dendrites for realizing the high-efficiency LMBs. (C) 2019 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. and Science Press. All rights reserved.

Klasifikace

  • Druh

    J<sub>imp</sub> - Článek v periodiku v databázi Web of Science

  • CEP obor

  • OECD FORD obor

    10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Návaznosti výsledku

  • Projekt

    Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

  • Návaznosti

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Ostatní

  • Rok uplatnění

    2019

  • Kód důvěrnosti údajů

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Údaje specifické pro druh výsledku

  • Název periodika

    Journal of Energy Chemistry

  • ISSN

    2095-4956

  • e-ISSN

  • Svazek periodika

    39

  • Číslo periodika v rámci svazku

    39

  • Stát vydavatele periodika

    US - Spojené státy americké

  • Počet stran výsledku

    10

  • Strana od-do

    160-169

  • Kód UT WoS článku

    000492693900016

  • EID výsledku v databázi Scopus