TY - JOUR
T1 - Computational screening of organic molecules as redox active species in redox flow batteries
AU - Moon, Yeni
AU - Han, Young Kyu
N1 - Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2016
Y1 - 2016
N2 - In general, redox active species with a wide redox window and high solubility are necessary to increase the energy density of redox flow batteries. We employed the following three screening factors aimed at identifying such new redox active materials: oxidation potential, reduction potential, and solvation energy. Of the 106 organic molecule candidates, we managed to obtain five molecules that satisfy the screening criteria, namely, trifluoromethoxy-trifluoromethoxybenzylbenzene, bromo-methoxybenzonitrile, dimethoxy-octafluorobiphenyl, chloro-methoxypyridine, and dimethoxyphenyl-ethanone. The characteristics of each molecule are then examined, which enable us to suggest two promising redox active materials for redox flow batteries: fluoro-methoxybenzonitrile and dimethoxy-octafluorobiphenyl.
AB - In general, redox active species with a wide redox window and high solubility are necessary to increase the energy density of redox flow batteries. We employed the following three screening factors aimed at identifying such new redox active materials: oxidation potential, reduction potential, and solvation energy. Of the 106 organic molecule candidates, we managed to obtain five molecules that satisfy the screening criteria, namely, trifluoromethoxy-trifluoromethoxybenzylbenzene, bromo-methoxybenzonitrile, dimethoxy-octafluorobiphenyl, chloro-methoxypyridine, and dimethoxyphenyl-ethanone. The characteristics of each molecule are then examined, which enable us to suggest two promising redox active materials for redox flow batteries: fluoro-methoxybenzonitrile and dimethoxy-octafluorobiphenyl.
KW - Computational screening
KW - First-principles calculation
KW - Organic molecule
KW - Redox active material
KW - Redox flow battery
KW - Solvent effect
UR - http://www.scopus.com/inward/record.url?scp=84979582685&partnerID=8YFLogxK
U2 - 10.1016/j.cap.2016.05.012
DO - 10.1016/j.cap.2016.05.012
M3 - Article
AN - SCOPUS:84979582685
SN - 1567-1739
VL - 16
SP - 939
EP - 943
JO - Current Applied Physics
JF - Current Applied Physics
IS - 9
ER -