Citation: CHEN Jin-Feng, HU Qian-Ku, ZHOU Ai-Guo, SUN Dan-Dan. Theoretical Studies of Lithium Storage Properties of Novel Two-Dimensional Carbides[J]. Acta Physico-Chimica Sinica, ;2015, 31(12): 2278-2284. doi: 10.3866/PKU.WHXB201510136 shu

Theoretical Studies of Lithium Storage Properties of Novel Two-Dimensional Carbides

1.
School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, Henan Province, P. R. China

Corresponding author: HU Qian-Ku,
Received Date: 17 July 2015
Available Online: 12 October 2015
Fund Project: 国家自然科学基金(51202058, 51205111, 51472075) (51202058, 51205111, 51472075) 河南理工大学创新型科研团队(T2013-4) (T2013-4)河南理工大学杰出青年基金(J2015-3)资助项目 (J2015-3)

MXenes are a new series of two-dimensional (2D) carbides or nitrides. Lithium storage properties and lithiated structures of three MXenes phases, Ti₂C, V₂C, and Nb₂C, are studied by density functional theory. Additionally, the influence of fluorine functional groups on the lithiated structures and properties are also investigated. By calculating the adsorption energy, density of state, and charge population, we observe that double Li atom layers can be adsorbed on the surfaces of MXenes. For Ti₂C, V₂C, and Nb₂C, the calculated maximum Li capacities reach values up to 995.04, 941.31, and 541.93 mAh·g^-1, respectively. Fluorine functional groups are observed to effectively enhance the stability and conductivity of the lithiated structures of these three 2D crystals.
- MXene,
- 2D crystal,
- Density functional theory,
- Li-battery
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