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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2019

Confidentiality

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

Name of the periodical

Journal of Energy Chemistry

ISSN

2095-4956

e-ISSN

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Volume of the periodical

39

Issue of the periodical within the volume

39

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

160-169

UT code for WoS article

000492693900016

EID of the result in the Scopus database

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