Density-Functional Theory Calculations of Aqueous Redox Potentials of Fourth-Period Transition Metals
收藏NIAID Data Ecosystem2026-03-06 收录
下载链接：
https://figshare.com/articles/dataset/Density_Functional_Theory_Calculations_of_Aqueous_Redox_Potentials_of_Fourth_Period_Transition_Metals/3359251
下载链接
链接失效反馈官方服务：
资源简介：
Aqueous M3+/M2+ redox potentials for nine of the ten fourth-period transition metals, M, have been calculated
with the use of DFT methodology in combination with the COSMO continuum model. Entropy contributions
to the potentials are taken from experiments. The model introduces no adjustable parameters beyond those
present in the underlying theoretical models. Inclusion of two solvation spheres (18 water molecules) is
necessary. For the ions studied, the average absolute difference from experimental values is 0.29 V, with
four out of nine potentials (those of V, Cr, Fe, Cu) reproduced with better than 0.1 V accuracy.
创建时间：
2003-11-20
