Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
Phys Chem Chem Phys. 2018 Dec 12;20(48):30290-30296. doi: 10.1039/c8cp05484c.
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.
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。
