新型二维碳化物晶体储锂性能的理论研究

doi:10.3866/PKU.WHXB201510136

Abstract

Abstract:

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.

Key words: MXene, 2D crystal, Density functional theory, Li-battery

MSC2000:

O641

Jin-Feng. CHEN,Qian-Ku. HU,Ai-Guo. ZHOU,Dan-Dan. SUN. Theoretical Studies of Lithium Storage Properties of Novel Two-Dimensional Carbides[J].Acta Phys. -Chim. Sin., 2015, 31(12): 2278-2284.

References

1	Liu L. ; Xia Y. ; Chen Y. ; Wang Q. ; Shi T. ; Wang F. ; Small R. H. ; Xu X. Anesth. Analg 2012, 114 (4), 886.
2	Klionsky D. J. Autophagy 2012, 8 (4), 445.
3	Naguib M. ; Kurtoglu M. ; Presser V. ; Lu J. ; Niu J. ; Heon M. ; Hultman L. ; Gogotsi Y. ; Barsoum M. W. Adv. Mater 2011, 23 (37), 4248.
4	Barsoum M. W. Prog. Solid State Chem 2000, 28 (1-4), 201.
5	Sun Z. M. Int. Mater. Rev 2011, 56 (3), 143.
6	Naguib M. ; Mashtalir O. ; Carle J. ; Presser V. ; Lu J. ; Hultman L. ; Gogotsi Y. ; Barsoum M. W. ACS Nano 2012, 6 (2), 1322.
7	Naguib M. ; Halim J. ; Lu J. ; Cook K. M. ; Hultman L. ; Gogotsi Y. ; Barsoum M. W. J. Am. Chem. Soc 2013, 135 (43), 15966.
8	Enyashin A. ; Ivanovskii A. J. Solid State Chem 2013, 207, 42.
9	Xie Y. ; Kent P. R. C. Phys. Rev. B 2013, 87 (23), 235441.
10	Khazaei M. ; Arai M. ; Sasaki T. ; Estili M. ; Sakka Y. Phys. Chem. Chem. Phys 2014, 16 (17), 7841.
11	Kurtoglu M. ; Naguib M. ; Gogotsi Y. ; Barsoum M. W. MRS Commun 2012, 2 (4), 133.
12	Wang S. ; Li J. X. ; Du Y. L. ; Cui C. Comput. Mater. Sci 2014, 83, 290.
13	Mauchamp V. ; Bugnet M. ; Bellido E. P. ; Botton G. A. ; Moreau P. ; Magne D. ; Naguib M. ; Cabioc'h T. ; Barsoum M. W. Phys. Rev. B 2014, 89 (23), 235428.
14	Stanley R. Nat. Photonics 2012, 6 (7), 409.
15	Hu Q. ; Sun D. ; Wu Q. ; Wang H. ; Wang L. ; Liu B. ; Zhou A. ; He J. J. Phys. Chem. A 2013, 117 (51), 14253.
16	Lukatskaya M. R. ; Mashtalir O. ; Ren C. E. ; Dall'Agnese Y. ; Rozier P. ; Taberna P. L. ; Naguib M. ; Simon P. ; Barsoum M. W. ; Gogotsi Y. Science 2013, 341 (6153), 1502.
17	Sun D. ; Wang M. ; Li Z. ; Fan G. ; Fan L. Z. ; Zhou A. Electrochem. Commun 2014, 47, 80.
18	Kim S. J. ; Naguib M. ; Zhao M. ; Zhang C. ; Jung H. T. ; Barsoum M. W. ; Gogotsi Y. Electrochim. Acta 2015, 163, 246.
19	Tang Q. ; Zhou Z. ; Shen P. J. Am. Chem. Soc 2012, 134 (40), 16909.
20	Mashtalir O. ; Naguib M. ; Mochalin V. N. ; Dall'Agnese Y. ; Heon M. ; Barsoum M. W. ; Gogotsi Y. Nat. Commun 2013, 4, 1716.
21	Naguib M. ; Come J. ; Dyatkin B. ; Presser V. ; Taberna P. L. ; Simon P. ; Barsoum M. W. ; Gogotsi Y. Electrochem. Commun 2012, 16 (1), 61.
22	Naguib M. ; Mochalin V. N. ; Barsoum M. W. ; Gogotsi Y. Adv. Mater 2014, 26 (7), 992.
23	Er D. ; Li J. ; Naguib M. ; Gogotsi Y. ; Shenoy V. B. ACS Appl. Mater. Interfaces 2014, 6 (14), 11173.
24	Ghidiu M. ; Lukatskaya M. R. ; Zhao M. Q. ; Gogotsi Y. ; Barsoum M. W. Nature 2014, 516 (7529), 78.
25	Hu J. ; Xu B. ; Ouyang C. ; Yang S. A. ; Yao Y. J. Phys. Chem. C 2014, 118 (42), 24274.
26	Khazaei M. ; Arai M. ; Sasaki T. ; Chung C. Y. ; Venkataramanan N. S. ; Estili M. ; Sakka Y. ; Kawazoe Y. Adv. Funct. Mater 2013, 23 (17), 2185.
27	Gan L. Y. ; Zhao Y. J. ; Huang D. ; Schwingenschlögl U. Phys. Rev. B 2013, 87 (24), 245307.
28	Shein I. R. ; Ivanovskii A. L. Comput. Mater. Sci 2012, 65, 104.

[1]	Xingang Fei, Haiyan Tan, Bei Cheng, Bicheng Zhu, Liuyang Zhang. 2D/2D Black Phosphorus/g-C₃N₄ S-Scheme Heterojunction Photocatalysts for CO₂ Reduction Investigated using DFT Calculations [J]. Acta Phys. -Chim. Sin., 2021, 37(6): 2010027-0.
[2]	Zhimin Jiang, Qing Chen, Qiaoqing Zheng, Rongchen Shen, Peng Zhang, Xin Li. Constructing 1D/2D Schottky-Based Heterojunctions between Mn_0.2Cd_0.8S Nanorods and Ti₃C₂ Nanosheets for Boosted Photocatalytic H₂ Evolution [J]. Acta Phys. -Chim. Sin., 2021, 37(6): 2010059-0.
[3]	Yunfei Wang, Jianhua Liu, Mei Yu, Jinyan Zhong, Qisen Zhou, Junming Qiu, Xiaoliang Zhang. SnO₂ Surface Halogenation to Improve Photovoltaic Performance of Perovskite Solar Cells [J]. Acta Phys. -Chim. Sin., 2021, 37(3): 2006030-0.
[4]	Xuezhu Xiao, Xiaofang Cao, Dongbo Zhao, Chunying Rong, Shubin Liu. Quantification of Molecular Basicity for Amines: a Combined Conceptual Density Functional Theory and Information-Theoretic Approach Study [J]. Acta Physico-Chimica Sinica, 2020, 36(11): 1906034-0.
[5]	Zhichao Huang,Yazhong Dai,Xiaojie Wen,Dan Liu,Yuxuan Lin,Zhen Xu,Jian Pei,Kai Wu. Conformational Switching of Verdazyl Radicals on Au(111) [J]. Acta Physico-Chimica Sinica, 2020, 36(1): 1907043-0.
[6]	Dan WANG,Xunlei DING,Henglu LIAO,Jiayu DAI. Methane Activation on (Au/Ag)₁-Doped Vanadium Oxide Clusters [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1005-1013.
[7]	Qiang CHEN,Li-Xue JIANG,Hai-Fang LI,Jiao-Jiao CHEN,Yan-Xia ZHAO,Sheng-Gui HE. Thermal Activation of Methane by Diatomic Vanadium Boride Cations [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1014-1020.
[8]	Mengru HAN,Yanan ZHOU,Xuan ZHOU,Wei CHU. Tunable Reactivity of MNi₁₂ (M = Fe, Co, Cu, Zn) Nanoparticles Supported on Graphitic Carbon Nitride in Methanation [J]. Acta Physico-Chimica Sinica, 2019, 35(8): 850-857.
[9]	Yue ZHAO,Jiatong CUI,Jichuang HU,Jiabi MA. Reactivities of VO_1–4⁺ Toward n-C_mH_2m+2 (m = 3, 5, 7) as Functions of Oxygen Content and Carbon Chain Length [J]. Acta Phys. -Chim. Sin., 2019, 35(5): 531-538.
[10]	Martínez GONZÁLEZ Marco,Carlos CÁRDENAS,Juan I. RODRÍGUEZ,Shubin LIU,Farnaz HEIDAR-ZADEH,Ramón Alain MIRANDA-QUINTANA,Paul W. AYERS. Quantitative Electrophilicity Measures [J]. Acta Phys. -Chim. Sin., 2018, 34(6): 662-674.
[11]	Paul W. AYERS,Mel LEVY. Levy Constrained Search in Fock Space: An Alternative Approach to Noninteger Electron Number [J]. Acta Phys. -Chim. Sin., 2018, 34(6): 625-630.
[12]	Tian LU,Qinxue CHEN. Revealing Molecular Electronic Structure via Analysis of Valence Electron Density [J]. Acta Phys. -Chim. Sin., 2018, 34(5): 503-513.
[13]	Farnaz HEIDAR-ZADEH,Paul W. AYERS. Generalized Hirshfeld Partitioning with Oriented and Promoted Proatoms [J]. Acta Phys. -Chim. Sin., 2018, 34(5): 514-518.
[14]	Yueqi YIN,Mengxu JIANG,Chunguang LIU. DFT Study of POM-Supported Single Atom Catalyst (M₁/POM, M = Ni, Pd, Pt, Cu, Ag, Au, POM = [PW₁₂O₄₀]^3-) for Activation of Nitrogen Molecules [J]. Acta Phys. -Chim. Sin., 2018, 34(3): 270-277.
[15]	Fanhua YIN,Kai TAN. Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C₁₀₀(417)Cl₂₈ [J]. Acta Phys. -Chim. Sin., 2018, 34(3): 256-262.

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

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Comments

Recommended 0