Citation: Yue-Huan CHENG, Xin-Guo MA, Chu-Yun HUANG, Jia-Jun LIAO, Wang-Yang DUAN. First-Principles Study of Adsorption and Diffusion Behaviors of Li-Ion on Boron-Doped MoSi₂N₄ Monolayer[J]. Chinese Journal of Inorganic Chemistry, ;2021, 37(12): 2167-2174. doi: 10.11862/CJIC.2021.219 shu

First-Principles Study of Adsorption and Diffusion Behaviors of Li-Ion on Boron-Doped MoSi₂N₄ Monolayer

1.
School of Science, Hubei University of Technology, Wuhan 430068, China
2.
Hubei Engineering Technology Research Center of Energy Photoelectric Device and System, Wuhan 430068, China

Corresponding author: Xin-Guo MA, maxg2013@sohu.com Chu-Yun HUANG, chuyunh@163.com
Received Date: 21 May 2021
Revised Date: 26 August 2021

Figures(6)

The adsorption and diffusion behaviors of Li-ion on boron-doped MoSi₂N₄ monolayer were studied by ultrasoft pseudopotential plane-wave method. We established three physical models: substitution sites, interstitial sites and adsorption sites of boron-doped MoSi₂N₄ monolayer, including six doped configurations. The results show that boron substitution for nitrogen on the surface is the most stable, and the adsorption energy of Li-ion on the configuration is between -1.540 and -1.910 eV. The charge density difference diagram indicates that both boron and nitrogen on the surface accept part of electrons from the Li-ion, which leads to the enhancement of adsorption energy. According to the potential energy difference of Li-ion adsorption on the surface of boron-doped MoSi₂N₄, it concludes that the diffusion pathway is D→F and the corresponding diffusion barrier is 0.077 eV, it is confirmed that the Li-ion has high extraction-insertion rate on the surface of boron-doped MoSi₂N₄ monolayer.
- Li-ion battery,
- first-principles,
- 2D materials
1. [1]
  WANG P B, ZHENG J C. The Present Situation and Expectation of Lithium-Ion Battery[J]. Chinese Journal of Nature, 2020,39(4):283-289.
2. [2]
  ZHOU H H, CI Y X, LIU C Y. Progress in Studies of the Electrode Materials for Li-Ion Batteries[J]. Prog. Chem., 1998,10(1):85-94. doi: 10.3321/j.issn:1005-281X.1998.01.008
3. [3]
  Novoselov K S, Geim A K. Electric Field Effect in Atomically Thin Carbon Films[J]. Science, 2004,306(5696):666-669. doi: 10.1126/science.1102896
4. [4]
  Guo P, Song H H. Electrochemical Performance of Graphene Nanosheets as Anode Material for Lithium-Ion Batteries[J]. Electrochem. Commun., 2009,11(6):1320-1324. doi: 10.1016/j.elecom.2009.04.036
5. [5]
  Pan D Y, Wang S, Zhao B, Wu M H, Zhang H J, Wang Y, Zheng J. Li Storage Properties of Disordered Graphene Nanosheets[J]. Chem. Mater., 2009,21(14):3136-3142. doi: 10.1021/cm900395k
6. [6]
  Yoo E, Kim J, Hosono E, Zhou H S, Kudo T, Honma I. Large Reversible Li Storage of Graphene Nanosheet Families for Use in Rechargeable Lithium Ion Batteries[J]. Nano Lett., 2008,8(8):2277-2282. doi: 10.1021/nl800957b
7. [7]
  Cresti A, Carrete J, Okuno H, Wang T, Madsen G K H, Mingo N, Pochet P. Growth, Charge and Thermal Transport of Flowered Graphene[J]. Carbon, 2020,161:259-268. doi: 10.1016/j.carbon.2020.01.040
8. [8]
  Khantha M, Cordero N A, Molina M L, Alonso J A, Girifalco L A. Interaction of Lithium with Graphene: An Ab Initio Study[J]. Phys. Review. B, 2004,70(12)125422. doi: 10.1103/PhysRevB.70.125422
9. [9]
  Chan K T, Neaton J B, Cohen M L. First-Principles Study of Metal Adatom Adsorption on Graphene[J]. Phys. Rev. B, 2008,77(23)235430. doi: 10.1103/PhysRevB.77.235430
10. [10]
  Suzuki T, Hasegawa T, Hajime T M. A Theoretical Study on Storage States of Li-Ions in Carbon Anodes of Li-Ion Batteries Using Molecular Orbital Calculations[J]. Carbon, 2003,41(10):1933-1999. doi: 10.1016/S0008-6223(03)00178-7
11. [11]
  Toyoura K, Koyama Y, Kuwabara A, Oba F, Tanaka I. First-Principles Approach to Chemical Diffusion of Lithium Atoms in a Graphite Intercalation Compound[J]. Phys. Rev. B, 2008,78(21)214303. doi: 10.1103/PhysRevB.78.214303
12. [12]
  Ong P S, Chevrier V L, Hautier G, Jain A, Moore C, Kim S, Ma X H, Ceder G. Voltage, Stability and Diffusion Barrier Differences between Sodium-Ion and Lithium-Ion Intercalation Materials[J]. Energy Environ. Sci., 2011,4(9):3680-3688. doi: 10.1039/c1ee01782a
13. [13]
  Fan X F, Zheng W T, Kuo J L. Adsorption and Diffusion of Li on Pristine and Defective Graphene[J]. ACS Appl. Mater. Interfaces, 2012,4(5):2432-2438. doi: 10.1021/am3000962
14. [14]
  REN W Y, HOU S C, JIANG X N, CHEN W X. MoS₂/B-Doped Graphene for Electrochemical Hydrogen Evolution and Lithium Storage[J]. Journal of Zhejiang University (Engineering Science), 2020,54(8):1628-1636.
15. [15]
  SHEN J R, GUO C J, CHEN H, ZHOU S Q, XU B, GUAN Y B. Synthesis and Lithium Storage Property of High-Performance N-Doped Reduced Graphene Oxide[J]. Energy Storage Science and Technology, 2019,8(6):1137-1144.
16. [16]
  Zhang K, Yoon G, Zhang J, Park M, Kang K, Kang Y M. Pseudocapacitive Behaviour and Ultra-Fast Kinetics from Solvated Ion Cointercalation into MoS 2 for Its Quick Alkali Ion Charging[J]. ACS Appl. Energy Mater., 2019,2(5):3726-3735. doi: 10.1021/acsaem.9b00445
17. [17]
  Li S J, Tang H H, Ge P, Jiang F, Zhou J H, Zhang C Y, Hou H S, Sun W, Ji X B. Electrochemical Investigation of Natural Ore-Molybdenite (MoS₂) as First-Hand Anode for Lithium Storages[J]. ACS Appl. Mater. Interfaces, 2018,10(7):6378-6389. doi: 10.1021/acsami.7b18571
18. [18]
  ZHANG Z W, WANG Q, XUE C L, LIU X P, ZHANG A H, LI M X. First Principles Study on Lithium Storage Behavior of Monolayer MoS 2 Anode Material[J]. Electronics Quality, 2020,402(9):6-14. doi: 10.3969/j.issn.1003-0107.2020.09.002
19. [19]
  Hong Y L, Liu Z B, Wang L, Zhou T Y, Ma W, Xu C, Shun F, Chen L, Chen M L, Sun D M, Chen X Q, Cheng H M, Ren W C. Chemical Vapor Deposition of Layered Two-Dimensional MoSi₂N₄ Materials[J]. Science, 2020,6504(369):670-674.
20. [20]
  Mortazavi B, Javvaji B, Shojaei F, Rabczuk T, Shapeev A V, Zhuang X Y. Exceptional Piezoelectricity, High Thermal Conductivity and Stiffness and Promising Photocatalysis in Two-Dimensional MoSi₂N₄ Family Confirmed by First-Principles[J]. Nano Energy, 2021,82105716. doi: 10.1016/j.nanoen.2020.105716
21. [21]
  Yi T F, Mei J, Peng P P, Luo S H. Facile Synthesis of Polypyrrole-Modified Li₅Cr₇Ti₆O₂₅ with Improved Rate Performance as Negative Electrode Material for Li-Ion Batteries[J]. Composites Part B, 2019,167:566-572. doi: 10.1016/j.compositesb.2019.03.032
22. [22]
  Yi T F, Qu J P, Lai X, Han X, Chang H, Zhu Y R. Toward High-Performance Li Storage Anodes: Design and Construction of Spherical Carbon-Coated CoNiO₂ Materials[J]. Mater. Today Chem., 2021,19100407. doi: 10.1016/j.mtchem.2020.100407
23. [23]
  Kohn W, Sham L J. Self-Consistent Equations Including Exchange and Correlation Effects[J]. Phys. Rev., 1965,140(4A):A1133-A1138. doi: 10.1103/PhysRev.140.A1133
24. [24]
  Hammer B, Hansen L B, Norskov J K. Improved Adsorption Energetics within Density-Functional Theory Using Revised Perdew-Burke-Ernzerhof Functionals[J]. Phys. Rev. B, 1999,59(11):7413-7421. doi: 10.1103/PhysRevB.59.7413
25. [25]
  Monkhorst H J, Pack J D. Special Points for Brillonin-Zone Integrations[J]. Phys. Rev. B, 1976,13(12):5188-5192. doi: 10.1103/PhysRevB.13.5188
26. [26]
  Xiong Q Z, Wang Y, Liu P F, Zheng L R, Wang G Z, Yang H G, Wong P K, Zhang H, Zhao H J. Cobalt Covalent Doping in MoS₂ to Induce Bifunctionality of Overall Water Splitting[J]. Adv. Mater., 2018,30(29)180450.
27. [27]
  Wang Q, Yu H T, Xie Y, Li M X, Yi T F, Guo C F, Song Q S, Lou M, Fan S S. Structural Stabilities, Surface Morphologies and Electronic Propertiesof Spinel LiTi₂O₄ as Anode Materials for Lithium-Ion Battery: A First-Principles Investigation[J]. J. Power Sources, 2016,319:185-194. doi: 10.1016/j.jpowsour.2016.04.039
28. [28]
  LIU H L. Investigations on Adorption ofMetalAtom on Low-Dimensional Materials and Its Applications in Li-Ion Batteries by First-Principle Calculations. Suzhou: Soochow University, 2019.
29. [29]
  Rehnlund D, Lindgren F, Böhme S, Nordh T, Zou Y, Pettersson J, Bexell U, Boman M, Edström K, Nyholm L. Lithium Trapping in Alloy Forming Electrodes and Current Collectors for Lithium Based Batteries[J]. Energy Environ. Sci., 2017,10(6):1350-1357. doi: 10.1039/C7EE00244K
30. [30]
  LI P A. First-Principle Studies on Adsorption and Diffusion Behavior of Li on Graphene, BC_x and C_xN Surfaces. Baotou: Inner Mongulia University of Science & Technology, 2015.
1. [1]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
2. [2]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
3. [3]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
4. [4]
  Qingtang ZHANG , Xiaoyu WU , Zheng WANG , Xiaomei WANG . Performance of nano Li₂FeSiO₄/C cathode material co-doped by potassium and chlorine ions. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1689-1696. doi: 10.11862/CJIC.20240115
5. [5]
  Siyu Zhang , Kunhong Gu , Bing'an Lu , Junwei Han , Jiang Zhou . Hydrometallurgical Processes on Recycling of Spent Lithium-lon Battery Cathode: Advances and Applications in Sustainable Technologies. Acta Physico-Chimica Sinica, 2024, 40(10): 2309028-. doi: 10.3866/PKU.WHXB202309028
6. [6]
  Yuanchao LI , Weifeng HUANG , Pengchao LIANG , Zifang ZHAO , Baoyan XING , Dongliang YAN , Li YANG , Songlin WANG . Effect of heterogeneous dual carbon sources on electrochemical properties of LiMn_0.8Fe_0.2PO₄/C composites. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 751-760. doi: 10.11862/CJIC.20230252
7. [7]
  Xinpeng LIU , Liuyang ZHAO , Hongyi LI , Yatu CHEN , Aimin WU , Aikui LI , Hao HUANG . Ga₂O₃ coated modification and electrochemical performance of Li_1.2Mn_0.54Ni_0.13Co_0.13O₂ cathode material. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1105-1113. doi: 10.11862/CJIC.20230488
8. [8]
  Junke LIU , Kungui ZHENG , Wenjing SUN , Gaoyang BAI , Guodong BAI , Zuwei YIN , Yao ZHOU , Juntao LI . Preparation of modified high-nickel layered cathode with LiAlO₂/cyclopolyacrylonitrile dual-functional coating. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1461-1473. doi: 10.11862/CJIC.20240189
9. [9]
  Zhihuan XU , Qing KANG , Yuzhen LONG , Qian YUAN , Cidong LIU , Xin LI , Genghuai TANG , Yuqing LIAO . Effect of graphene oxide concentration on the electrochemical properties of reduced graphene oxide/ZnS. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1329-1336. doi: 10.11862/CJIC.20230447
10. [10]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
11. [11]
  Juntao Yan , Liang Wei . 2D S-Scheme Heterojunction Photocatalyst. Acta Physico-Chimica Sinica, 2024, 40(10): 2312024-. doi: 10.3866/PKU.WHXB202312024
12. [12]
  Doudou Qin , Junyang Ding , Chu Liang , Qian Liu , Ligang Feng , Yang Luo , Guangzhi Hu , Jun Luo , Xijun Liu . Addressing Challenges and Enhancing Performance of Manganese-based Cathode Materials in Aqueous Zinc-Ion Batteries. Acta Physico-Chimica Sinica, 2024, 40(10): 2310034-. doi: 10.3866/PKU.WHXB202310034
13. [13]
  Xiaoning TANG , Shu XIA , Jie LEI , Xingfu YANG , Qiuyang LUO , Junnan LIU , An XUE . Fluorine-doped MnO₂ with oxygen vacancy for stabilizing Zn-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1671-1678. doi: 10.11862/CJIC.20240149
14. [14]
  Fan JIA , Wenbao XU , Fangbin LIU , Haihua ZHANG , Hongbing FU . Synthesis and electroluminescence properties of Mn²⁺ doped quasi-two-dimensional perovskites (PEA)₂Pb_yMn_1-yBr₄. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1114-1122. doi: 10.11862/CJIC.20230473
15. [15]
  Zhihong LUO , Yan SHI , Jinyu AN , Deyi ZHENG , Long LI , Quansheng OUYANG , Bin SHI , Jiaojing SHAO . Two-dimensional silica-modified polyethylene oxide solid polymer electrolyte to enhance the performance of lithium-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 1005-1014. doi: 10.11862/CJIC.20230444
16. [16]
  Qingyan JIANG , Yanyong SHA , Chen CHEN , Xiaojuan CHEN , Wenlong LIU , Hao HUANG , Hongjiang LIU , Qi LIU . Constructing a one-dimensional Cu-coordination polymer-based cathode material for Li-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 657-668. doi: 10.11862/CJIC.20240004
17. [17]
  Kexin Dong , Chuqi Shen , Ruyu Yan , Yanping Liu , Chunqiang Zhuang , Shijie Li . Integration of Plasmonic Effect and S-Scheme Heterojunction into Ag/Ag₃PO₄/C₃N₅ Photocatalyst for Boosted Photocatalytic Levofloxacin Degradation. Acta Physico-Chimica Sinica, 2024, 40(10): 2310013-. doi: 10.3866/PKU.WHXB202310013
18. [18]
  Peiran ZHAO , Yuqian LIU , Cheng HE , Chunying DUAN . A functionalized Eu³⁺ metal-organic framework for selective fluorescent detection of pyrene. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 713-724. doi: 10.11862/CJIC.20230355
19. [19]
  Wendian XIE , Yuehua LONG , Jianyang XIE , Liqun XING , Shixiong SHE , Yan YANG , Zhihao HUANG . Preparation and ion separation performance of oligoether chains enriched covalent organic framework membrane. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1528-1536. doi: 10.11862/CJIC.20240050
20. [20]
  Jiakun BAI , Ting XU , Lu ZHANG , Jiang PENG , Yuqiang LI , Junhui JIA . A red-emitting fluorescent probe with a large Stokes shift for selective detection of hypochlorous acid. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1095-1104. doi: 10.11862/CJIC.20240002

Get Citation

PDF

XML

Metrics

PDF Downloads(23)
Abstract views(1976)
HTML views(450)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

First-Principles Study of Adsorption and Diffusion Behaviors of Li-Ion on Boron-Doped MoSi2N4 Monolayer

Metrics

通讯作者: 陈斌, bchen63@163.com

First-Principles Study of Adsorption and Diffusion Behaviors of Li-Ion on Boron-Doped MoSi₂N₄ Monolayer