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' 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' 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
—