Rong-Jun Bie, Siddiqui Muhammad Kamran, Razavi Razieh, Taherkhani Milad, Najafi Meysam
Acta Chim Slov. 2018 Jun;65(2):303-311. doi: 10.17344/acsi.2017.3925.
In this study, the potential of C38 and Si19Ge19 as anode electrodes of Li-ion, Na-ion and K-ion batteries via density functional theory was investigated. Obtained results showed that Si19Ge19 as anode electrode in metal-ion batteries has higher potential than C38 ca 0.18 V. Calculated results illustrated that K-ion battery has higher cell voltage and higher performance than Li-ion and Na-ion batteries ca 0.15 and 0.31 V, respectively. Results showed that halogen adoption increased the cell voltage of studied metal-ion batteries ca 1.5-2.2 V. Results show that, Vcell values of studied metal-ion batteries in water are higher than gas phase ca 0.46 V. Finally it can be concluded that F-doped Si18Ge19 as anode electrode in K-ion battery has the highest performance and it can be proposed as novel metal-ion batteries with high performance.
在本研究中，通过密度泛函理论研究了C38和Si19Ge19作为锂离子、钠离子和钾离子电池阳极电极的潜力。所得结果表明，Si19Ge19作为金属离子电池的阳极电极比C38具有约0.18 V的更高电位。计算结果表明，钾离子电池分别比锂离子和钠离子电池具有约0.15 V和0.31 V的更高电池电压和更高性能。结果表明，采用卤素使所研究的金属离子电池的电池电压提高了约1.5 - 2.2 V。结果表明，所研究的金属离子电池在水中的Vcell值比气相中的高约0.46 V。最后可以得出结论，F掺杂的Si18Ge19作为钾离子电池的阳极电极具有最高性能，并且可以被提议作为高性能的新型金属离子电池。
