Yingqian Chen, J. Lüder, Sergei Manzhos
Nov 1, 2017
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0
Influential Citations
9
Citations
Journal
MRS Advances
Abstract
Using Density Functional Theory based modeling, we compare sodium attachment to disodium terephthalate (Na_2Tph) and a related molecule disodium pyridine dicarboxylate (Na_2PDC). We predict that substitution of the Na_2Tph’s aromatic ring with pyridine will lead to an increased voltage by about 0.4 V vs Na_2+xTph up to Na_2+1PDC and a similar voltage to the terephthalate between Na_2+1PDC and Na_2+2PDC, i.e. a two-plateau behavior vs. a single plateau for Na_2+xTph.