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Title: Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage

Abstract

MXenes (two-dimensional transition-metal carbides and nitrides) are promising materials for capacitive energy storage due to the large chemical space of existing and potential compositions, but only a few of them have been experimentally explored. In this paper, we computationally screen a series of MXene electrodes (M n+1X nT x: M = Sc, Ti, V, Zr, Nb, Mo; X = C, N; T = O, OH; n = 1–3) to simulate their pseudocapacitive performance in the aqueous H 2SO 4 electrolyte. We find that nitride MXenes exhibit better pseudocapacitive performance than carbide MXenes. Especially, Ti 2NT x is predicted to have a high gravimetric capacitance over a wide voltage window, whereas Zr n+1N nT x MXenes are predicted to possess the best areal capacitive performance. Evaluating the descriptors for the capacitance trends, we find that more positive hydrogen adsorption free energy (weak binding to H) and smaller change of the potential at the point of zero charge after H binding lead to higher capacitance. In conclusion, our work provides helpful guidance to selectively develop high-performance MXene pseudocapacitors and to further screen MXene electrodes.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [2];  [3]; ORCiD logo [4]; ORCiD logo [1]
  1. Univ. of California, Riverside, CA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Tulane Univ., New Orleans, LA (United States)
  4. Drexel Univ., Philadelphia, PA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1558549
Alternate Identifier(s):
OSTI ID: 1543664
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 123; Journal Issue: 1; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; 36 MATERIALS SCIENCE; Chemistry; Science & Technology - Other Topics; Materials Science

Citation Formats

Zhan, Cheng, Sun, Weiwei, Kent, Paul R. C., Naguib, Michael, Gogotsi, Yury, and Jiang, De-en. Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage. United States: N. p., 2018. Web. doi:10.1021/acs.jpcc.8b11608.
Zhan, Cheng, Sun, Weiwei, Kent, Paul R. C., Naguib, Michael, Gogotsi, Yury, & Jiang, De-en. Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage. United States. doi:10.1021/acs.jpcc.8b11608.
Zhan, Cheng, Sun, Weiwei, Kent, Paul R. C., Naguib, Michael, Gogotsi, Yury, and Jiang, De-en. Wed . "Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage". United States. doi:10.1021/acs.jpcc.8b11608. https://www.osti.gov/servlets/purl/1558549.
@article{osti_1558549,
title = {Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage},
author = {Zhan, Cheng and Sun, Weiwei and Kent, Paul R. C. and Naguib, Michael and Gogotsi, Yury and Jiang, De-en},
abstractNote = {MXenes (two-dimensional transition-metal carbides and nitrides) are promising materials for capacitive energy storage due to the large chemical space of existing and potential compositions, but only a few of them have been experimentally explored. In this paper, we computationally screen a series of MXene electrodes (Mn+1XnTx: M = Sc, Ti, V, Zr, Nb, Mo; X = C, N; T = O, OH; n = 1–3) to simulate their pseudocapacitive performance in the aqueous H2SO4 electrolyte. We find that nitride MXenes exhibit better pseudocapacitive performance than carbide MXenes. Especially, Ti2NTx is predicted to have a high gravimetric capacitance over a wide voltage window, whereas Zrn+1NnTx MXenes are predicted to possess the best areal capacitive performance. Evaluating the descriptors for the capacitance trends, we find that more positive hydrogen adsorption free energy (weak binding to H) and smaller change of the potential at the point of zero charge after H binding lead to higher capacitance. In conclusion, our work provides helpful guidance to selectively develop high-performance MXene pseudocapacitors and to further screen MXene electrodes.},
doi = {10.1021/acs.jpcc.8b11608},
journal = {Journal of Physical Chemistry. C},
issn = {1932-7447},
number = 1,
volume = 123,
place = {United States},
year = {2018},
month = {12}
}

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