Johansson Patrik
J Phys Chem A. 2006 Nov 9;110(44):12077-80. doi: 10.1021/jp0653297.
Anions of lithium battery salts have been investigated by electronic structure calculations with the objective to find a computational measure to correlate with the observed (in)stability of nonaqueous lithium battery electrolytes vs oxidation often encountered in practice. Accurate prediction of intrinsic anion oxidation potentials is here made possible by computing the vertical free energy difference between anion and neutral radical (Delta Gv) and further strengthened by an empirical correction using only the anion volume as a parameter. The 6-311+G(2df,p) basis set, the VSXC functional, and the C-PCM SCRF algorithm were used. The Delta Gv calculations can be performed using any standard computational chemistry software.
通过电子结构计算对锂电池盐的阴离子进行了研究，目的是找到一种计算方法，以与实际中经常遇到的非水锂电池电解质相对于氧化的观察到的（不）稳定性相关联。通过计算阴离子与中性自由基之间的垂直自由能差（ΔGv），在此实现了对本征阴离子氧化电位的准确预测，并通过仅使用阴离子体积作为参数的经验校正进一步加强。使用了6-311+G(2df,p)基组、VSXC泛函和C-PCM SCRF算法。ΔGv计算可以使用任何标准的计算化学软件进行。
