Department of Chemistry, Oregon State University, 2100 SW Monroe Ave, Corvallis, OR, 97331, USA.
Materials Science and Engineering, University of California, Riverside, USA.
Angew Chem Int Ed Engl. 2017 Mar 6;56(11):2909-2913. doi: 10.1002/anie.201700148. Epub 2017 Feb 9.
We demonstrate for the first time that hydronium ions can be reversibly stored in an electrode of crystalline 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA). PTCDA exhibits a capacity of 85 mAh g at 1 A g after an initial conditioning process. Ex situ X-ray diffraction revealed reversible and significant structure dilation upon reduction of PTCDA in an acidic electrolyte, which can only be ascribed to hydronium-ion intercalation. The lattice expansion upon hydronium storage was theoretically explored by first-principles density functional theory (DFT) calculations, which confirmed the hydronium storage in PTCDA.
我们首次证明，质子可以可逆地储存在结晶 3,4,9,10-苝四羧酸二酐（PTCDA）的电极中。经过初始的调理过程，PTCDA 在 1 A/g 的电流密度下具有 85 mAh/g 的容量。原位 X 射线衍射表明，在酸性电解质中还原 PTCDA 时，其结构会发生可逆且显著的膨胀，这只能归因于质子的嵌入。通过第一性原理密度泛函理论（DFT）计算对质子储存时的晶格膨胀进行了理论探讨，这证实了质子在 PTCDA 中的储存。
