Monolayer black phosphorus as potential anode materials for Mg-ion batteries
Source abstract
Abstract
Adsorption and diffusion of Mg atom on the monolayer black phosphorus (P) and its structural stability with the increasing Mg concentrations were investigated using density functional theory. The adsorption energy was -1.09 eV for the Mg adsorbed on the monolayer black P. The Mg ions showed an anisotropic diffusion behavior on the monolayer black P with diffusion barriers of 0.08 and 0.57 eV along the zigzag and armchair directions, respectively.\ud \ud The monolayer of black P can keep the lattice structure stable forming as the Mg0.5P. These results proved that the monolayer black P can be used as a potential anode for Mg-ion batteries.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Graphene research and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (35)
Show source-provided references
1. Fan X, Zheng WT, Kuo JL (2012) Adsorption and diffusion of Li on pristine and defective graphene. ACS Appl Mater Interfaces 4:2432–243810.1021/am3000962 ↗
2. Chen Q, Nuli YN, Guo W, Yang J, Wang JL, Guo YG (2013) PTMA/graphene as a novel cathode material for rechargeable magnesium batteries. Acta Phys Chim Sin 29:2295–229910.3866/PKU.WHXB201309241 ↗
3. David L, Bhandavat R, Singh G (2014) MoS2/graphene composite paper for sodium-ion battery electrodes. ACS Nano 8:1759–177010.1021/nn406156b ↗
4. Zhu JP, Duan R, Zhang S, Jiang N, Zhang YY, Zhu J (2014) The application of graphene in lithium ion battery electrode materials. Springer Plus 3:58510.1186/2193-1801-3-585 ↗
5. Chen KF, Song SY, Liu F, Xue DF (2015) Structural design of graphene for use in electrochemical energy storage devices. Chem Soc Rev 44:6230–625710.1039/C5CS00147A ↗
6. Nasr Esfahani D, Leenaerts O, Sahin H, Partoens B, Peeters FM (2015) Structural transitions in monolayer MoS2 by lithium adsorption. J Phys Chem C 119:10602–1060910.1021/jp510083w ↗
7. Wang Z, Su Q, Deng H (2013) Single-layered V2O5 a promising cathode material for rechargeable Li and Mg ion batteries: an ab initio study. Phys Chem Chem Phys 15:8705–870910.1039/c3cp51167g ↗
8. Xu B, Wang L, Chen HJ, Zhao J, Liu G, Wu MS (2014) Adsorption and diffusion of lithium on 1T-MoS2 monolayer. Comput Mater Sci 93:86–9010.1016/j.commatsci.2014.06.033 ↗
9. Sun X, Wang Z, Fu YQ (2015) Defect-mediated lithium adsorption and diffusion on monolayer molybdenum disulfide. Sci Rep 5:1871210.1038/srep18712 ↗
10. Stephenson T, Li Z, Olsen B, Mitlin D (2014) Lithium ion battery applications of molybdenum disulfide (MoS2) nanocomposites. Energy Environ Sci 7:209–23110.1039/C3EE42591F ↗
11. Park CM, Sohn HJ (2007) Black phosphorus and its composite for lithium rechargeable batteries. Adv Mater 19:2465–246810.1002/adma.200602592 ↗
12. Brent JR, Savjani N, Lewis EA, Haigh SJ, Lewis DJ, O’Brien P (2014) Production of few-layer phosphorene by liquid exfoliation of black phosphorus. Chem Commun 50:13338–1334110.1039/C4CC05752J ↗
13. Buscema M, Groenendijk DJ, Blanter SI, Steele GA, van der Zant HS, Castellanos-Gomez A (2014) Fast and broadband photoresponse of few-layer black phosphorus field-effect transistors. Nano Lett 14:3347–335210.1021/nl5008085 ↗
14. Zhao K, Tritsaris GA, Pharr M, Wang WL, Okeke O, Suo Z, Vlassak JJ, Kaxiras E (2012) Reactive flow in silicon electrodes assisted by the insertion of lithium. Nano Lett 12:4397–440310.1021/nl302261w ↗
15. Lu WL, Nan HY, Hong JH, Chen YM, Zhu C, Liang Z, Ma XY, Ni ZH, Jin CH, Zhang Z (2014) Plasma-assisted fabrication of monolayer phosphorene and its raman characterization. Nano Res 7:853–85910.1007/s12274-014-0446-7 ↗
16. Liu H, Neal AT, Zhu Z, Tománek D, Ye PD (2014) Phosphorene: a unexppored 2D semiconductor with high hole mobility. ACS Nano 8:4033–404110.1021/nn501226z ↗
17. Zhao S, Kang W, Xue J (2014) The potential application of phosphorene as an anode material in Li-ion batteries. J Mater Chem A 2:19046–1905210.1039/C4TA04368E ↗
18. Li QF, Duan CG, Wan XG, Kuo JL (2015) Theoretical prediction of anode materials in Li-ion batteries on layered black and blue phosphorus. J Phys Chem C 119:8662–867010.1021/jp512411g ↗
19. Kulish VV, Malyi OI, Persson C, Wu P (2015) Phosphorene as an anode material for Na-ion batteries: a first-principles study. Phys Chem Chem Phys 17:13921–1392810.1039/C5CP01502B ↗
20. Guo GC, Wang D, Wei XL, Zhang Q, Liu H, Lau WM, Liu LM (2015) First-principles study of phosphorene and graphene heterostructure as anode materials for rechargeable Li batteries. J Phys Chem Lett 6:5002–500810.1021/acs.jpclett.5b02513 ↗
21. Sun J, Zheng G, Lee HW, Liu N, Wang H, Yao H, Yang W, Cui Y (2014) Formation of stable phosphorus–carbon bond for enhanced performance in black phosphorus nanoparticle-graphite composite battery anodes. Nano Lett 14:4573–458010.1021/nl501617j ↗
22. Aurbach D, Gofer Y, Schechter A, Chusid O, Gizbar H, Cohen Y, Moshkovich M, Turgeman R (2001) A comparison between the electrochemical behavior of reversible magnesium and lithium electrodes. J Power Sour 97(8):269–27310.1016/S0378-7753(01)00622-X ↗
23. Amine K, Kanno R, Tzeng YH (2014) Rechargeable lithium batteries and beyond: progress, challenges, and future directions. MRS Bull 39:395–40510.1557/mrs.2014.62 ↗
24. Yoo HD, Shterenberg I, Gofer Y, Gershinsky G, Pour N, Aurbach D (2013) Mg rechargeable batteries: an on-going challenge. Energy Environ Sci 6:2265–227910.1039/c3ee40871j ↗
25. Massé RC, Uchaker E, Cao G (2015) Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries. Sci China Mater 58:715–76610.1007/s40843-015-0084-8 ↗
26. Slusarski T, Brzostowski B, Tomecka D, Kamieniarz G (2010) Application of the package siesta to linear models of a molecular chromium-based ring. Acta Phys Pol A 118:967–96810.12693/APhysPolA.118.967 ↗
27. Kresse G, Furthmuller J (1996) Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15–5010.1016/0927-0256(96)00008-0 ↗
28. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758–177510.1103/PhysRevB.59.1758 ↗
29. Troullier N, Martins JL (1991) Efficient pseudopotentials for plane-wave calculations. Phys Rev B 43:1993–200610.1103/PhysRevB.43.1993 ↗
30. Drumm DW, Per MC, Russo SP, Hollenberg LCL (2013) Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon. Nanoscale Res Lett 8:11110.1186/1556-276X-8-111 ↗
31. Pack JD, Monkhorst HJ (1977) Special points for brillouin-zone integrations-reply. Phys Rev B 16:1748–174910.1103/PhysRevB.16.1748 ↗
32. Li W, Yang Y, Zhang G, Zhang YW (2015) Ultrafast and directional diffusion of lithium in phosphorene for high-performance lithium-ion battery. Nano Lett 15:1691–169710.1021/nl504336h ↗
33. Shi J, Wang Z, Fu YQ (2015) Density functional theory study of diffusion of lithium in Li–Sn alloys. J Mater Sci 51:3271–3276. doi: 10.1007/s10853-015-9639-z10.1007/s10853-015-9639-z ↗
34. Yao Q, Huang C, Yuan Y, Liu Y, Liu S, Deng K, Kan E (2015) Theoretical prediction of phosphorene and nanoribbons as fast-charging Li ion battery anode materials. J Phys Chem C 119:6923–692810.1021/acs.jpcc.5b02130 ↗
35. Liu X, Wen Y, Chen Z, Shan B, Chen R (2015) A first-principles study of sodium adsorption and diffusion on phosphorene. Phys Chem Chem Phys 17:16398–1640410.1039/C5CP02419F ↗