Fan Yanchen; Wang Tianshuai; Legut Dominik; Zhang Qianfan. Theoretical investigation of lithium ions' nucleation performance on metal-doped Cu surfaces. Journal of Energy Chemistry. 2019, vol. 39, s. 160-169. ISSN 2095-4956, DOI: https://doi.org/10.1016/j.jechem.2019.01.021.
In this article published in J. Energy Chem., 39, 160–169 (2019), 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 manoeuvring the Li+ ions nucleation on MDCSs, a dendrite-free lithium metal anode can be achieved without the use of porous matrixes and the complex synthesis process. This can be attributed to a suppression of the uncontrollable lithium dendrites for realizing the high-efficiency LMBs.