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]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
3. [3]
  Yifeng Xu , Jiquan Liu , Bin Cui , Yan Li , Gang Xie , Ying Yang . “Xiao Li’s School Adventures: The Working Principles and Safety Risks of Lithium-ion Batteries”. University Chemistry, 2024, 39(9): 259-265. doi: 10.12461/PKU.DXHX202404009
4. [4]
  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
5. [5]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
6. [6]
  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
7. [7]
  Liangliang Song , Haoyan Liang , Shunqing Li , Bao Qiu , Zhaoping Liu . Challenges and strategies on high-manganese Li-rich layered oxide cathodes for ultrahigh-energy-density batteries. Acta Physico-Chimica Sinica, 2025, 41(8): 100085-0. doi: 10.1016/j.actphy.2025.100085
8. [8]
  Xintong Zhu , Bin Cao , Chong Yan , Cheng Tang , Aibing Chen , Qiang Zhang . Advances in coating strategies for graphite anodes in lithium-ion batteries. Acta Physico-Chimica Sinica, 2025, 41(9): 100096-0. doi: 10.1016/j.actphy.2025.100096
9. [9]
  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
10. [10]
  Huayan Liu , Yifei Chen , Mengzhao Yang , Jiajun Gu . Strategies for enhancing capacity and rate performance of two-dimensional material-based supercapacitors. Acta Physico-Chimica Sinica, 2025, 41(6): 100063-0. doi: 10.1016/j.actphy.2025.100063
11. [11]
  Haiyu Zhu , Zhuoqun Wen , Wen Xiong , Xingzhan Wei , Zhi Wang . Accurate and efficient prediction of Schottky barrier heights in 2D semimetal/silicon heterojunctions. Acta Physico-Chimica Sinica, 2025, 41(7): 100078-0. doi: 10.1016/j.actphy.2025.100078
12. [12]
  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
13. [13]
  Pengyu Dong , Yue Jiang , Zhengchi Yang , Licheng Liu , Gu Li , Xinyang Wen , Zhen Wang , Xinbo Shi , Guofu Zhou , Jun-Ming Liu , Jinwei Gao . NbSe₂纳米片优化钙钛矿太阳能电池的埋底界面. Acta Physico-Chimica Sinica, 2025, 41(3): 2407025-. doi: 10.3866/PKU.WHXB202407025
14. [14]
  Aoyu Huang , Jun Xu , Yu Huang , Gui Chu , Mao Wang , Lili Wang , Yongqi Sun , Zhen Jiang , Xiaobo Zhu . Tailoring Electrode-Electrolyte Interfaces via a Simple Slurry Additive for Stable High-Voltage Lithium-Ion Batteries. Acta Physico-Chimica Sinica, 2025, 41(4): 100037-. doi: 10.3866/PKU.WHXB202408007
15. [15]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
16. [16]
  Mengfei He , Chao Chen , Yue Tang , Si Meng , Zunfa Wang , Liyu Wang , Jiabao Xing , Xinyu Zhang , Jiahui Huang , Jiangbo Lu , Hongmei Jing , Xiangyu Liu , Hua Xu . Epitaxial Growth of Nonlayered 2D MnTe Nanosheets with Thickness-Tunable Conduction for p-Type Field Effect Transistor and Superior Contact Electrode. Acta Physico-Chimica Sinica, 2025, 41(2): 100016-. doi: 10.3866/PKU.WHXB202310029
17. [17]
  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
18. [18]
  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
19. [19]
  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
20. [20]
  Yuting ZHANG , Zunyi LIU , Ning LI , Dongqiang ZHANG , Shiling ZHAO , Yu ZHAO . Nickel vanadate anode material with high specific surface area through improved co-precipitation method: Preparation and electrochemical properties. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2163-2174. doi: 10.11862/CJIC.20240204

Get Citation

PDF

XML

Metrics

PDF Downloads(28)
Abstract views(3825)
HTML views(712)

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