Adsorption of Li on Cu(110): Density-functional calculations

Zhou, Yanguang; Zu, Xiaotao; Nie, Jinlan; Xiao, Haiyan

doi:10.1016/j.chemphys.2008.11.023

Cited by 7 publications

(2 citation statements)

References 21 publications

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“…The E ads of LM (−2.625 eV) is less than that of Cu (average ∼−2.308 eV), meaning that the LM preferentially absorbs the lithium rather than depositing on the Cu. 36 Therefore, a lithiophilic gradient is formed due to the introduction of the LM layer. Compared with the pure Cu foam, the lithiophilic gradient results in Li + being preferentially attracted to the LM layer with a low barrier, with the LM layer serving as the induced deposition area in the MGC.…”

Section: Resultsmentioning

confidence: 99%

Lithiophilic liquid metal layer induced lithium plating/stripping in a 3D Cu matrix to mitigate lithium dendrites and volume expansion

Guan

et al. 2023

Mater. Chem. Front.

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Section: Resultsmentioning

confidence: 99%

Lithiophilic liquid metal layer induced lithium plating/stripping in a 3D Cu matrix to mitigate lithium dendrites and volume expansion

Guan

et al. 2023

Mater. Chem. Front.

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“…The ab initio calculations describing atomic interactions with high accuracy, have been utilized to investigate the microscopic details of the Li-Cu interface, such as the study of adsorption and diffusion behaviors of Li atoms on the Cu surface. [16][17][18] Nevertheless, the accessible spatiotemporal scales of simulations are limited due to the high computational cost. Moreover, the dynamic processes of interest (e.g., deposition or growth of Li on the Cu substrate) extend far beyond the picosecond time scale, thus, alternatives to ab initio calculations are required.…”

Section: Doi: 101002/admi202201346mentioning

confidence: 99%

A Deep Neural Network Interface Potential for Li‐Cu Systems

Lai

Jiao

Fang

et al. 2022

Adv Materials Inter

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Copper foil is one of the most commonly used current collector materials in Li metal batteries. However, many problems on the Li–Cu interface have not been effectively solved due to the lack of a fundamental understanding of Li–Cu interaction at the atomic scale. In this work, a deep neural network interface potential for Li‐Cu systems using neural networks combined with active learning strategies is developed. The potential shows excellent performances on the energy and force calculations, physical properties predictions, and structure explorations. Moreover, the study of the Li adsorption behaviors on the Cu surface demonstrates the accuracy of this potential in the investigation of the Li–Cu interface. This potential for the Li‐Cu systems provides an important opportunity to advance the understanding of interface problems in Li metal batteries.

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Lithiophilic and Antioxidative Copper Current Collectors for Highly Stable Lithium Metal Batteries

Wang

Peng

et al. 2021

Adv Funct Materials

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Designing copper (Cu) current collectors is a convenient way to stabilize lithium (Li) metal anodes. However, Cu current collectors and their derived Li/Cu anodes still face several obstacles, including lithiophobic and oxidizable Cu surface, cumbersome anode fabrication process, and low Li utilization. Here, a formate‐treatment strategy is presented to reconstruct Cu current collectors with a passivation layer covered Cu(110) surface. This method can easily be generalized to increase the lithiophilicity and oxidation resistibility of Cu current collectors. Using the formate‐treated Cu nanowire network as an anode current collector, the full cell consisting of a LiFePO4 cathode and Li/Cu anode with a low negative/positive capacity ratio delivers an excellent cycling performance with 74.8% capacity retention after 1000 cycles at 1 C. In addition, a concept of an upper current collector is introduced to simplify the manufacturing procedure of Li/Cu anodes. This work provides new insights into the design and construction of high‐performance Li/Cu anodes.

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Adsorption of Li on Cu(110): Density-functional calculations

Cited by 7 publications

References 21 publications

Lithiophilic liquid metal layer induced lithium plating/stripping in a 3D Cu matrix to mitigate lithium dendrites and volume expansion

Lithiophilic liquid metal layer induced lithium plating/stripping in a 3D Cu matrix to mitigate lithium dendrites and volume expansion

A Deep Neural Network Interface Potential for Li‐Cu Systems

Lithiophilic and Antioxidative Copper Current Collectors for Highly Stable Lithium Metal Batteries

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