A DFT Prediction of Two-dimensional MB (M = V, Nb, and Ta) Monolayers As Excellent Anode Materials for Lithium-ion Batteries

Overview

Journal RSC Adv

Publisher Royal Society of Chemistry

Specialty Chemistry

Date 2022 Nov 2

PMID 36320537

Authors

Jiahui Wang

Lina Bai

Xiangru Zhao

Hong Gao

Li Niu

Affiliations

Soon will be listed here.

Abstract

Transition metal borides (MBenes) have recently drawn great attention due to their excellent electrochemical performance as anode materials for lithium-ion batteries (LIBs). Using the structural search code and first-principles calculations, we identify a group of the MB monolayers (M = V, Nb and Ta) consisting of multiple MB units interpenetrating with each other. The MB monolayers with non-chemically active surfaces are stable and have metal-like conduction. As the anode materials for Li-ion storage, the low diffusion barrier, high theoretical capacity, and suitable average open circuit voltage indicate that the MB monolayers have excellent electrochemical performance, due to the B chain exposed on the surface improving the Li atoms' direct adsorption. In addition, the adsorbed Li-ions are in an ordered hierarchical arrangement and the substrate structure remains intact at room temperature, which ensures excellent cycling performance. This work provides a novel idea for designing high-performance anode materials for LIBs.

References

Yang Z, Zheng Y, Li W, Zhang J . Tuning the electrochemical performance of TiC and HfC monolayer by functional groups for metal-ion battery applications. Nanoscale. 2021; 13(26):11534-11543. DOI: 10.1039/d0nr07899a. View

Zhang F, Jing T, Cai S, Deng M, Liang D, Qi X . Two-dimensional ZrC as a novel anode material with high capacity for sodium ion battery. Phys Chem Chem Phys. 2021; 23(22):12731-12738. DOI: 10.1039/d1cp00050k. View

Jia J, Li B, Duan S, Cui Z, Gao H . Monolayer MBenes: prediction of anode materials for high-performance lithium/sodium ion batteries. Nanoscale. 2019; 11(42):20307-20314. DOI: 10.1039/c9nr05708k. View

Naguib M, Kurtoglu M, Presser V, Lu J, Niu J, Heon M . Two-dimensional nanocrystals produced by exfoliation of Ti3 AlC2. Adv Mater. 2011; 23(37):4248-53. DOI: 10.1002/adma.201102306. View

Perdew , Burke , Ernzerhof . Generalized Gradient Approximation Made Simple. Phys Rev Lett. 1996; 77(18):3865-3868. DOI: 10.1103/PhysRevLett.77.3865. View

Lu S, Yang C, Fan D, Hu X . Perfect planar tetra-coordinated MC monolayer: superior anode material for Li-ion battery. Phys Chem Chem Phys. 2019; 21(27):15187-15194. DOI: 10.1039/c9cp01825e. View

Liu J, Zhang C, Xu L, Ju S . Borophene as a promising anode material for sodium-ion batteries with high capacity and high rate capability using DFT. RSC Adv. 2022; 8(32):17773-17785. PMC: 9080496. DOI: 10.1039/c8ra01942h. View

Li R, Wang Y, Xu L, Shen J, Zhao W, Yang Z . A boron-exposed TiB monolayer with a lower electrostatic-potential surface as a higher-performance anode material for Li-ion and Na-ion batteries. Phys Chem Chem Phys. 2020; 22(39):22236-22243. DOI: 10.1039/d0cp04204h. View

Zhang X, Hu J, Cheng Y, Yang H, Yao Y, Yang S . Borophene as an extremely high capacity electrode material for Li-ion and Na-ion batteries. Nanoscale. 2016; 8(33):15340-7. DOI: 10.1039/c6nr04186h. View

10.

Zhang C, Zhang S, Wang Q . Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers. Sci Rep. 2016; 6:29531. PMC: 4941692. DOI: 10.1038/srep29531. View

11.

Perdew , Chevary , Vosko , Jackson , Pederson , Singh . Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys Rev B Condens Matter. 1992; 46(11):6671-6687. DOI: 10.1103/physrevb.46.6671. View

12.

Joswig J, Springborg M . The influence of C2 dimers on the stability of Ti(m)C(n) metcar clusters. J Chem Phys. 2008; 129(13):134311. DOI: 10.1063/1.2989958. View

13.

Er D, Li J, Naguib M, Gogotsi Y, Shenoy V . Ti₃C₂ MXene as a high capacity electrode material for metal (Li, Na, K, Ca) ion batteries. ACS Appl Mater Interfaces. 2014; 6(14):11173-9. DOI: 10.1021/am501144q. View

14.

Tang Q, Zhou Z, Shen P . Are MXenes promising anode materials for Li ion batteries? Computational studies on electronic properties and Li storage capability of Ti3C2 and Ti3C2X2 (X = F, OH) monolayer. J Am Chem Soc. 2012; 134(40):16909-16. DOI: 10.1021/ja308463r. View

15.

Grimme S . Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem. 2006; 27(15):1787-99. DOI: 10.1002/jcc.20495. View

16.

Xie Y, DallAgnese Y, Naguib M, Gogotsi Y, Barsoum M, Zhuang H . Prediction and characterization of MXene nanosheet anodes for non-lithium-ion batteries. ACS Nano. 2014; 8(9):9606-15. DOI: 10.1021/nn503921j. View

17.

Gao B, Gao P, Lu S, Lv J, Wang Y, Ma Y . Interface structure prediction via CALYPSO method. Sci Bull (Beijing). 2023; 64(5):301-309. DOI: 10.1016/j.scib.2019.02.009. View

18.

Jia J, Wei S, Cai Q, Zhao J . Two-dimensional IrN monolayer: An efficient bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactions. J Colloid Interface Sci. 2021; 600:711-718. DOI: 10.1016/j.jcis.2021.05.028. View

19.

Bo T, Liu P, Xu J, Zhang J, Chen Y, Eriksson O . Hexagonal TiB monolayer: a promising anode material offering high rate capability for Li-ion and Na-ion batteries. Phys Chem Chem Phys. 2018; 20(34):22168-22178. DOI: 10.1039/c8cp03362e. View

20.

Naguib M, Halim J, Lu J, Cook K, Hultman L, Gogotsi Y . New two-dimensional niobium and vanadium carbides as promising materials for Li-ion batteries. J Am Chem Soc. 2013; 135(43):15966-9. DOI: 10.1021/ja405735d. View