TY - JOUR
T1 - Oxocarbon-functionalized graphene as a lithium-ion battery cathode
T2 - A first-principles investigation
AU - Wang, Zicheng
AU - Li, Shuzhou
AU - Zhang, Yaping
AU - Xu, Huaizhe
N1 - Publisher Copyright:
© 2018 the Owner Societies.
PY - 2018
Y1 - 2018
N2 - In recent years, organic-based, especially carbonyl-based, Li-ion battery electrode materials have attracted great attention due to their low-cost, environmentally friendly nature and strong Li-ion bonding abilities. However, new research is required to further increase the electron mobility and cycling performance of organic materials. The performance of a high-carbonyl C6O6 molecule-functionalized graphene electrode for Li-ion batteries is investigated using the density functional theory. The binding energy calculations indicate that the C6O6 molecule is adsorbed on graphene via physisorption. C6O6@graphene maintains excellent electronic conductivity with 1 to 6 Li ions. By our statistical method, the reduced voltage of the C6O6@graphene cathode displays a voltage between 2.6 V and 1.5 V with 2 phases from 1 to 6 Li ions with energy density of approximately 155 mA h g-1. The results obtained reveal that C6O6@graphene is a promising electrode material for renewable Li-ion batteries.
AB - In recent years, organic-based, especially carbonyl-based, Li-ion battery electrode materials have attracted great attention due to their low-cost, environmentally friendly nature and strong Li-ion bonding abilities. However, new research is required to further increase the electron mobility and cycling performance of organic materials. The performance of a high-carbonyl C6O6 molecule-functionalized graphene electrode for Li-ion batteries is investigated using the density functional theory. The binding energy calculations indicate that the C6O6 molecule is adsorbed on graphene via physisorption. C6O6@graphene maintains excellent electronic conductivity with 1 to 6 Li ions. By our statistical method, the reduced voltage of the C6O6@graphene cathode displays a voltage between 2.6 V and 1.5 V with 2 phases from 1 to 6 Li ions with energy density of approximately 155 mA h g-1. The results obtained reveal that C6O6@graphene is a promising electrode material for renewable Li-ion batteries.
UR - http://www.scopus.com/inward/record.url?scp=85044117607&partnerID=8YFLogxK
U2 - 10.1039/c7cp07960e
DO - 10.1039/c7cp07960e
M3 - Article
C2 - 29488988
AN - SCOPUS:85044117607
SN - 1463-9076
VL - 20
SP - 7447
EP - 7456
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 11
ER -