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

能源化学(英文版) ›› 2019, Vol. 39 ›› Issue (12): 160-169.

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

Yanchen Fan^a, Tianshuai Wang^a, Dominik Legut^b, Qianfan Zhang^a

a School of Materials Science and Engineering, Beihang University, Beijing 100191, China;
b IT4 Innovations Center, VSB-Technical University of Ostrava, 17. listopadu 15, CZ-70833 Ostrava, Czech Republic

收稿日期:2018-12-29 修回日期:2019-01-25 出版日期:2019-12-15 发布日期:2020-12-18
通讯作者: Qianfan Zhang, qianfan@buaa.edu.cn
基金资助:
Q.F.Z. was supported by the National Key Research and Development Program of China (No. 2017YFB0702100), the National Natural Science Foundation of China (11404017), the Technology Foundation for Selected Overseas Chinese Scholar, Ministry of Human Resources and Social Security of China. D.L. acknowledges support by the European Regional Development Fund in the IT4Innovations national supercomputing center-Path to Exascale project, No. CZ.02.1.01/0.0/0.0/16_013/0001791 within the Operational Programme Research, Development and Education and by the Ministry of Education by the Ministry of Education, Youth, and Sport of the Czech Republic and grant No. 17-27790S of the Czech Science Foundations.

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

Yanchen Fan^a, Tianshuai Wang^a, Dominik Legut^b, Qianfan Zhang^a

a School of Materials Science and Engineering, Beihang University, Beijing 100191, China;
b IT4 Innovations Center, VSB-Technical University of Ostrava, 17. listopadu 15, CZ-70833 Ostrava, Czech Republic

Received:2018-12-29 Revised:2019-01-25 Online:2019-12-15 Published:2020-12-18
Contact: Qianfan Zhang, qianfan@buaa.edu.cn
Supported by:
Q.F.Z. was supported by the National Key Research and Development Program of China (No. 2017YFB0702100), the National Natural Science Foundation of China (11404017), the Technology Foundation for Selected Overseas Chinese Scholar, Ministry of Human Resources and Social Security of China. D.L. acknowledges support by the European Regional Development Fund in the IT4Innovations national supercomputing center-Path to Exascale project, No. CZ.02.1.01/0.0/0.0/16_013/0001791 within the Operational Programme Research, Development and Education and by the Ministry of Education by the Ministry of Education, Youth, and Sport of the Czech Republic and grant No. 17-27790S of the Czech Science Foundations.

摘要/Abstract

摘要： 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.

关键词: First-principles calculations, Metal-doped Cu surfaces, Lithium metal anode, Nucleation mechanism, Dendrite growth

Abstract: 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.

Key words: First-principles calculations, Metal-doped Cu surfaces, Lithium metal anode, Nucleation mechanism, Dendrite growth

Yanchen Fan, Tianshuai Wang, Dominik Legut, Qianfan Zhang. Theoretical investigation of lithium ions' nucleation performance on metal-doped Cu surfaces[J]. 能源化学(英文版), 2019, 39(12): 160-169.

Yanchen Fan, Tianshuai Wang, Dominik Legut, Qianfan Zhang. Theoretical investigation of lithium ions' nucleation performance on metal-doped Cu surfaces[J]. Journal of Energy Chemistry, 2019, 39(12): 160-169.

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

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

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