E3S Web Conf.
Volume 245, 20212021 5th International Conference on Advances in Energy, Environment and Chemical Science (AEECS 2021)
|Number of page(s)||4|
|Section||Chemical Performance Research and Chemical Industry Technology Research and Development|
|Published online||24 March 2021|
P-Cu alloy as anode materials for lithium ion batteries: a first-principles study
1 College of energy and automotive engineering, Shunde Polytechnic, Foshan 528300, China
2 Laboratory of Nanophotonic Functional Materials and Devices, South China Normal University, Guangzhou 510631, China
* Corresponding author: firstname.lastname@example.org
In this paper, based on the first principle method, the mechanism of lithium intercalation and deintercalation of P-Cu alloy as anode material of lithium-ion battery was studied. The results followed that the volume expansion coefficient of Li-P-Cu is small, 59.4650% for Li2PCu3 and 61.4071% for Li2P2Cu, indicating that the introduction of Cu can effectively inhibit the volume expansion of phosphorus. And PCu3 is superior to P2Cu in terms of volume expansion coefficient and lithium intercalation formation energy and good conductivity.
© The Authors, published by EDP Sciences, 2021
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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