二维单层β-GeSe 在 Na/K 离子电池中作为阳极材料的潜在应用。

Potential application of 2D monolayer β-GeSe as an anode material in Na/K ion batteries.

机构信息

Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.

出版信息

Phys Chem Chem Phys. 2018 Dec 12;20(48):30290-30296. doi: 10.1039/c8cp05484c.

DOI:10.1039/c8cp05484c

PMID:30484448

Abstract

Sodium-ion batteries (NIBs) and potassium-ion batteries (KIBs) have attracted increasing attention due to the high cost and finite abundance of lithium. Here, by using first-principles calculations, monolayer β-GeSe has been found to be a promising anode material with a capacity of 353.65 mA h g-1 for both NIBs and KIBs. Additionally, the diffusions of Na and K over the monolayer β-GeSe are ultrafast with small energy barriers of 0.080/0.125 eV and 0.052/0.047 eV for the Ge/Se side, respectively, indicating excellent rate performance. Monolayer β-GeSe has low open circuit voltages of 0.219 V (vs. Na/Na+) and 0.030 V (vs. K/K+), which implies that the NIBs and KIBs could have high energy densities due to the high working voltages between the anode and cathode. Therefore, monolayer β-GeSe as an anode material for NIBs and KIBs with excellent performance shows tremendous potential in the energy field.

摘要

钠离子电池（NIBs）和钾离子电池（KIBs）由于锂的高成本和有限丰度而受到越来越多的关注。在这里，通过使用第一性原理计算，发现单层β-GeSe 是一种很有前途的负极材料，对于 NIBs 和 KIBs 的容量分别为 353.65 mA h g-1。此外，Na 和 K 在单层β-GeSe 上的扩散是超快的，对于 Ge/Se 侧，其能垒分别为 0.080/0.125 eV 和 0.052/0.047 eV，表明具有优异的倍率性能。单层β-GeSe 的开路电压较低，分别为 0.219 V（相对于 Na/Na+）和 0.030 V（相对于 K/K+），这意味着由于阳极和阴极之间的高工作电压，NIBs 和 KIBs 可能具有高能量密度。因此，具有优异性能的单层β-GeSe 作为 NIBs 和 KIBs 的负极材料，在能源领域具有巨大的潜力。