Functionalized MXene anodes for high-performance lithium-ion batteries
Source abstract
Abstract
Investigating the fundamental properties of anode materials is essential for developing lithium-ion batteries (LIBs). Herein, ab initio calculations are used to determine the suitability of MXene M 2CT X (M = Sc, Ti, V, Cr, and Mn; T X = Cl, Br, S, Se, O, and Te) sheets as anode materials for LIBs. We revealed that Cr 2CSe 2 sheet exhibited a Li storage capacity of 391.340 mAh/g, surpassing that of graphite (372 mAh/g). Furthermore, diffusion barrier analysis revealed considerably lower energy barriers (∼0.05 eV) for Li-ion diffusion along the C1–A–C2 pathway compared to graphite, demonstrating the potential for enhanced rate and capacity in MXene-based anode materials. These findings provide valuable insights into developing LIBs with enhanced performance.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: MXene and MAX Phase Materials · Advanced Memory and Neural Computing · Ferroelectric and Negative Capacitance Devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (53)
Show source-provided references
1. Research progress on lithium-rich cathode materials for high energy density lithium-ion batteries10.1016/j.jallcom.2024.174156 ↗
2. Fast charging anode materials for lithium-ion batteries: current status and perspectives
3. A composite anode based on intercalation and conversion mechanism for high-rate lithium-ion batteries10.1016/j.jallcom.2024.176976 ↗
4. Intercalation and delamination of layered carbides and carbonitrides
5. On the sustainability of lithium ion battery industry–a review and perspective10.1016/j.ensm.2020.12.019 ↗
6. Recent insights into rate performance limitations of Li-ion batteries10.1002/batt.202000227 ↗
7. Effect of substitutional oxygen on properties of Ti3C2Tx MXene produced using recycled TiO2 source10.1002/smtd.202201715 ↗
8. A comparative study of M2CS2 and M2CO2 MXenes as anode materials for lithium ion batteries10.1016/j.apsusc.2020.148861 ↗
9. Chessboard-like silicon/graphite anodes with high cycling stability toward practical lithium-ion batteries10.1021/acsaem.0c02621 ↗
10. Design criteria for silicon-based anode binders in half and full cells10.1002/aenm.202200850 ↗
11. Recent developments of two-dimensional anode materials and their composites in lithium-ion batteries10.1021/acsaem.1c01259 ↗
12. Graphene-like emerging 2D materials: recent progress, challenges and future outlook10.1039/D3RA04456D ↗
13. MoS2-based anode materials for lithium-ion batteries: developments and perspectives10.1016/j.partic.2023.08.009 ↗
14. Graphene-based lithium-ion battery anode materials manufactured by mechanochemical ball milling process: a review and perspective10.1016/j.compositesb.2022.110232 ↗
15. Emergence of graphene as a promising anode material for rechargeable batteries: a review10.1016/j.mtchem.2018.11.006 ↗
16. Enhanced structural stability and volumetric capacity of a 3D pyknotic graphene conductive network via a pillar effect of Sn nanoparticles for sodium-ion batteries10.1021/acsami.1c24845 ↗
17. Recent trends in silicon/graphene nanocomposite anodes for lithium-ion batteries10.1016/j.jpowsour.2021.229709 ↗
18. MXene terminating groups O,–F or–OH,–F or O,–OH,–F, or O,–OH,–Cl?10.1016/j.jechem.2022.08.032 ↗
19. Nb2CTX MXene: High capacity and ultra-long cycle capability for lithium-ion battery by regulation of functional groups10.1016/j.jechem.2020.05.037 ↗
20. Two-dimensional transition metal carbides10.1021/nn204153h ↗
21. Effect of hydrochloric acid and hydrofluoric acid treatment on the morphology, structure and gamma permeability of 2D MXene T3C2TX electrodes10.1080/00084433.2022.2124108 ↗
22. Fate and toxicity of spilled chemicals in groundwater and soil environment I: strong acids10.5620/eht.e2018019 ↗
23. Fluoride-free synthesis and long-term stabilization of MXenes10.1557/s43578-022-00680-5 ↗
24. Covalent surface modifications and superconductivity of two-dimensional metal carbide MXenes
25. Two-dimensional ultrathin MXene ceramic nanosheets for photothermal conversion10.1021/acs.nanolett.6b04339 ↗
26. Ab-initio simulations of materials using VASP: density-functional theory and beyond10.1002/jcc.21057 ↗
27. A review on density functional theory–based study on two-dimensional materials used in batteries10.1016/j.mtchem.2018.10.006 ↗
28. N-functionalized Ti2B MBene as high-performance anode materials for sodium-ion batteries: a DFT study10.1016/j.apsusc.2022.153927 ↗
29. Interface design based on Ti3C2 MXene atomic layers of advanced battery-type material for supercapacitors10.1016/j.ensm.2019.11.021 ↗
30. Surface potential-determined performance of Ti3C2T2 (T= O, F, OH) and Zr3C2T2 (T= O, F, OH, S) MXenes as anode materials of sodium ion batteries10.1039/D2NR02271K ↗
31. Proposing the prospects of Ti3CN transition metal carbides (MXenes) as anodes of Li-ion batteries: a DFT study10.1039/C6CP06018H ↗
32. Mn2C sheet as an electrode material for lithium-ion battery: a first-principles prediction10.1016/j.electacta.2017.03.111 ↗
33. Theoretical investigations of TiNbC MXenes as anode materials for Li-ion batteries10.1016/j.jallcom.2018.11.140 ↗
34. Investigating the potentials of TiVC MXenes as anode materials for Li-ion batteries by DFT calculations10.1016/j.apsusc.2021.151002 ↗
35. Unravel the anchoring effect and charge changes of Li2Sn on 2D-TMDs for Li-S batteries: a DFT study10.1016/j.jallcom.2023.173068 ↗
36. Ion incorporation on the Zr2CS2 MXene monolayer towards better-performing rechargeable ion batteries10.1016/j.jallcom.2022.166240 ↗
37. Tuning the electrical conductivity of Ti2CO2 MXene by varying the layer thickness and applying strains10.1021/acs.jpcc.8b10888 ↗
38. Nanoscale MXene interlayer and substrate adhesion for lubrication: a density functional theory study10.1021/acsanm.2c01847 ↗
39. Covalent surface modifications and superconductivity of two-dimensional metal carbide MXenes10.1126/science.aba8311 ↗
40. Investigations on V2C and V2CX2 (X= F, OH) monolayer as a promising anode material for Li ion batteries from first-principles calculations10.1021/jp507336x ↗
41. Ti3C2 MXene as a high capacity electrode material for metal (Li, Na, K, Ca) ion batteries10.1021/am501144q ↗
42. Prediction and characterization of MXene nanosheet anodes for non-lithium-ion batteries10.1021/nn503921j ↗
43. Sc2C as a promising anode material with high mobility and capacity: a first-principles study10.1002/cphc.201700181 ↗
44. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
45. High-capacity V2N MXene for multivalent ion batteries: an ab initio study10.1021/acs.jpcc.4c03063 ↗
46. Synergistically accelerating adsorption-electrocataysis of sulfur species via interfacial built-in electric field of SnS2 -MXene Mott-Schottky heterojunction in Li-S batteries
47. A comparative study the structural, mechanical, and electronic properties of medium-entropy MAX phase (TiZrHf)2SC with Ti2SC, Zr2SC, Hf2SC via first-principles10.1016/j.jmrt.2022.06.040 ↗
48. Optical response, lithiation and charge transfer in Sn-based 211 MAX phases with electron localization function10.1016/j.jmrt.2022.03.083 ↗
49. Electronic structure and chemical bonding in half-Heusler phases10.1016/j.jallcom.2006.08.316 ↗
50. Effects of secondary carbide addition on the mechanical properties of (Ti1-xTMx)C-based 20Ni cermets (TM= V, Mo, and W): a study combining ab initio calculation and experimental results10.1080/10667857.2023.2251293 ↗
51. Materials design rules for multivalent ion mobility in intercalation structures10.1021/acs.chemmater.5b02342 ↗
52. Atomic-scale recognition of surface structure and intercalation mechanism of Ti3C2X10.1021/ja512820k ↗
53. Mn-based MXene with high lithium-ion storage capacity10.1007/s12274-023-6360-0 ↗