Predicting the Pseudocapacitive Windows for MXene Electrodes with Voltage-Dependent Cluster Expansion Models

Goff, James M.; Marques dos Santos Vieira, Francisco; Keilbart, Nathan D.; Okada, Yasuaki; Dabo, Ismaila

doi:10.1021/acsaem.0c02910

Predicting the Pseudocapacitive Windows for MXene Electrodes with Voltage-Dependent Cluster Expansion Models

Journal Article · Mon Mar 15 00:00:00 EDT 2021 · ACS Applied Energy Materials

DOI:https://doi.org/10.1021/acsaem.0c02910· OSTI ID:1779438

^[1]; Marques dos Santos Vieira, Francisco ^[2]; Keilbart, Nathan D. ^[3]; Okada, Yasuaki ^[4]; ^[2]

Pennsylvania State Univ., University Park, PA (United States); Pennsylvania State University
Pennsylvania State Univ., University Park, PA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pennsylvania State Univ., University Park, PA (United States)
Murata Manufacturing Co., Ltd., Kyoto (Japan)

MXene transition-metal carbides and nitrides are of growing interest for energy storage applications. These compounds are especially promising for use as pseudocapacitive electrodes due to their ability to convert energy electrochemically at fast rates. Using voltage-dependent cluster expansion models, we predict the charge storage performance of MXene pseudocapacitors for a range of electrode compositions. M₃C₂O₂ electrodes based on group-VI transition metals have up to 80% larger areal energy densities than prototypical titanium-based (e.g., Ti₃C₂O₂) MXene electrodes. We attribute this high pseudocapacitance to the Faradaic voltage windows of group-VI MXene electrodes, which are predicted to be 1.2 to 1.8 times larger than those of titanium-based MXenes. The size of the pseudocapacitive voltage window increases with the range of oxidation states that are accessible to the MXene transition metals. Here, by similar mechanisms, the presence of multiple ions in the solvent (Li⁺ and H⁺) leads to sharp changes in the transition-metal oxidation states and can significantly increase the charge capacity of MXene pseudocapacitors.

View Accepted Manuscript (DOE)

Research Organization:: Pennsylvania State Univ., University Park, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Computational Materials Education and Training (CoMET) NSF Research Training program

Grant/Contract Number:: SC0018646; AC52-07NA27344

OSTI ID:: 1779438

Journal Information:: ACS Applied Energy Materials, Journal Name: ACS Applied Energy Materials Journal Issue: 4 Vol. 4; ISSN 2574-0962

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (36)

Capacitive versus Pseudocapacitive Storage in MXene Ando, Yasunobu; Okubo, Masashi; Yamada, Atsuo Advanced Functional Materials, Vol. 30, Issue 47 https://doi.org/10.1002/adfm.202000820	journal	May 2020
Two-Dimensional Nanocrystals Produced by Exfoliation of Ti₃AlC₂ Naguib, Michael; Kurtoglu, Murat; Presser, Volker Advanced Materials, Vol. 23, Issue 37, p. 4248-4253 https://doi.org/10.1002/adma.201102306	journal	August 2011
Asymmetric Supercapacitor Electrodes and Devices Choudhary, Nitin; Li, Chao; Moore, Julian Advanced Materials, Vol. 29, Issue 21 https://doi.org/10.1002/adma.201605336	journal	February 2017
Assembling 2D MXenes into Highly Stable Pseudocapacitive Electrodes with High Power and Energy Densities VahidMohammadi, Armin; Mojtabavi, Mehrnaz; Caffrey, Nuala Mai Advanced Materials, Vol. 31, Issue 8 https://doi.org/10.1002/adma.201806931	journal	December 2018
Probing the Mechanism of High Capacitance in 2D Titanium Carbide Using In Situ X-Ray Absorption Spectroscopy Lukatskaya, Maria R.; Bak, Seong-Min; Yu, Xiqian Advanced Energy Materials, Vol. 5, Issue 15 https://doi.org/10.1002/aenm.201500589	journal	May 2015
Achieving High Pseudocapacitance of 2D Titanium Carbide (MXene) by Cation Intercalation and Surface Modification Li, Jian; Yuan, Xiaotao; Lin, Cong Advanced Energy Materials, Vol. 7, Issue 15 https://doi.org/10.1002/aenm.201602725	journal	March 2017
Generalized cluster description of multicomponent systems Sanchez, J. M.; Ducastelle, F.; Gratias, D. Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2 https://doi.org/10.1016/0378-4371(84)90096-7	journal	November 1984
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table van Setten, M. J.; Giantomassi, M.; Bousquet, E. Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.012	journal	May 2018
MXene: a promising transition metal carbide anode for lithium-ion batteries Naguib, Michael; Come, Jérémy; Dyatkin, Boris Electrochemistry Communications, Vol. 16, Issue 1, p. 61-64 https://doi.org/10.1016/j.elecom.2012.01.002	journal	March 2012
MXene as a Charge Storage Host Okubo, Masashi; Sugahara, Akira; Kajiyama, Satoshi Accounts of Chemical Research, Vol. 51, Issue 3 https://doi.org/10.1021/acs.accounts.7b00481	journal	February 2018
Pseudocapacitance: From Fundamental Understanding to High Power Energy Storage Materials Fleischmann, Simon; Mitchell, James B.; Wang, Ruocun Chemical Reviews, Vol. 120, Issue 14 https://doi.org/10.1021/acs.chemrev.0c00170	journal	June 2020
Solvent-Aware Interfaces in Continuum Solvation Andreussi, Oliviero; Hörmann, Nicolas Georg; Nattino, Francesco Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01174	journal	January 2019
Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage Zhan, Cheng; Sun, Weiwei; Kent, Paul R. C. The Journal of Physical Chemistry C, Vol. 123, Issue 1 https://doi.org/10.1021/acs.jpcc.8b11608	journal	December 2018
Understanding the MXene Pseudocapacitance Zhan, Cheng; Naguib, Michael; Lukatskaya, Maria The Journal of Physical Chemistry Letters, Vol. 9, Issue 6 https://doi.org/10.1021/acs.jpclett.8b00200	journal	February 2018
Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution Seh, Zhi Wei; Fredrickson, Kurt D.; Anasori, Babak ACS Energy Letters, Vol. 1, Issue 3 https://doi.org/10.1021/acsenergylett.6b00247	journal	August 2016
High-Throughput Survey of Ordering Configurations in MXene Alloys Across Compositions and Temperatures Tan, Teck Leong; Jin, Hong Mei; Sullivan, Michael B. ACS Nano, Vol. 11, Issue 5 https://doi.org/10.1021/acsnano.6b08227	journal	March 2017
The Rise of MXenes Gogotsi, Yury; Anasori, Babak ACS Nano, Vol. 13, Issue 8 https://doi.org/10.1021/acsnano.9b06394	journal	July 2019
Ti ₃ C ₂ MXene as a High Capacity Electrode Material for Metal (Li, Na, K, Ca) Ion Batteries Er, Dequan; Li, Junwen; Naguib, Michael ACS Applied Materials & Interfaces, Vol. 6, Issue 14 https://doi.org/10.1021/am501144q	journal	June 2014
Ruthenia-Based Electrochemical Supercapacitors: Insights from First-Principles Calculations Ozoliņš, Vidvuds; Zhou, Fei; Asta, Mark Accounts of Chemical Research, Vol. 46, Issue 5 https://doi.org/10.1021/ar3002987	journal	June 2012
2D metal carbides and nitrides (MXenes) for energy storage Anasori, Babak; Lukatskaya, Maria R.; Gogotsi, Yury Nature Reviews Materials, Vol. 2, Issue 2 https://doi.org/10.1038/natrevmats.2016.98	journal	January 2017
Two-dimensional Mo1.33C MXene with divacancy ordering prepared from parent 3D laminate with in-plane chemical ordering Tao, Quanzheng; Dahlqvist, Martin; Lu, Jun Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14949	journal	April 2017
Pseudocapacitance of MXene nanosheets for high-power sodium-ion hybrid capacitors Wang, Xianfen; Kajiyama, Satoshi; Iinuma, Hiroki Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7544	journal	April 2015
Ultra-high-rate pseudocapacitive energy storage in two-dimensional transition metal carbides Lukatskaya, Maria R.; Kota, Sankalp; Lin, Zifeng Nature Energy, Vol. 2, Issue 8 https://doi.org/10.1038/nenergy.2017.105	journal	July 2017
Influences from solvents on charge storage in titanium carbide MXenes Wang, Xuehang; Mathis, Tyler S.; Li, Ke Nature Energy, Vol. 4, Issue 3 https://doi.org/10.1038/s41560-019-0339-9	journal	March 2019
Tracking ion intercalation into layered Ti ₃ C ₂ MXene films across length scales Gao, Qiang; Sun, Weiwei; Ilani-Kashkouli, Poorandokht Energy & Environmental Science, Vol. 13, Issue 8 https://doi.org/10.1039/D0EE01580F	journal	January 2020
Continuum models of the electrochemical diffuse layer in electronic-structure calculations Nattino, Francesco; Truscott, Matthew; Marzari, Nicola The Journal of Chemical Physics, Vol. 150, Issue 4 https://doi.org/10.1063/1.5054588	journal	January 2019
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Thermodynamics of the Zr-O system from first-principles calculations Puchala, B.; Van der Ven, A. Physical Review B, Vol. 88, Issue 9 https://doi.org/10.1103/PhysRevB.88.094108	journal	September 2013
Quantum-continuum simulation of the electrochemical response of pseudocapacitor electrodes under realistic conditions Keilbart, Nathan; Okada, Yasuaki; Feehan, Aion Physical Review B, Vol. 95, Issue 11 https://doi.org/10.1103/PhysRevB.95.115423	journal	March 2017
Voltage-dependent cluster expansion for electrified solid-liquid interfaces: Application to the electrochemical deposition of transition metals Weitzner, Stephen E.; Dabo, Ismaila Physical Review B, Vol. 96, Issue 20 https://doi.org/10.1103/PhysRevB.96.205134	journal	November 2017
Model for Configurational Thermodynamics in Ionic Systems Tepesch, P. D.; Garbulsky, G. D.; Ceder, G. Physical Review Letters, Vol. 74, Issue 12 https://doi.org/10.1103/PhysRevLett.74.2272	journal	March 1995
First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in Li x CoO 2 Wolverton, C.; Zunger, Alex Physical Review Letters, Vol. 81, Issue 3 https://doi.org/10.1103/PhysRevLett.81.606	journal	July 1998
Thermal Contraction and Disordering of the Al(110) Surface Marzari, Nicola; Vanderbilt, David; De Vita, Alessandro Physical Review Letters, Vol. 82, Issue 16 https://doi.org/10.1103/PhysRevLett.82.3296	journal	April 1999
Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide Lukatskaya, M. R.; Mashtalir, O.; Ren, C. E. Science, Vol. 341, Issue 6153 https://doi.org/10.1126/science.1241488	journal	September 2013
Hydrous Ruthenium Oxide as an Electrode Material for Electrochemical Capacitors Zheng, J. P. Journal of The Electrochemical Society, Vol. 142, Issue 8 https://doi.org/10.1149/1.2050077	journal	January 1995
MXene Electrode Materials for Electrochemical Energy Storage: First-Principles and Grand Canonical Monte Carlo Simulations Okada, Yasuaki; Keilbart, Nathan; Goff, James M. MRS Advances, Vol. 4, Issue 33-34 https://doi.org/10.1557/adv.2019.292	journal	July 2019

Similar Records

MXene-Conducting Polymer Asymmetric Pseudocapacitors

Journal Article · Wed Dec 19 23:00:00 EST 2018 · Advanced Energy Materials · OSTI ID:1566397

Related Subjects

36 MATERIALS SCIENCE
MXene
Monte Carlo sampling
adsorption
cluster chemistry
cluster expansion
electrochemistry
electrodes
energy storage
lithium
pseudocapacitor
two dimensional materials

Predicting the Pseudocapacitive Windows for MXene Electrodes with Voltage-Dependent Cluster Expansion Models

Citation Formats

References (36)

Similar Records

Related Subjects