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Title: Effect of glycine functionalization of 2D titanium carbide (MXene) on charge storage

Abstract

Restacking of two-dimensional (2D) flakes reduces the accessibility of electrolyte ions and is a problem in energy storage and other applications. Organic molecules can be used to prevent restacking and keep the interlayer space open. In this paper, we report on a combined theoretical and experimental investigation of the interaction between 2D titanium carbide (MXene), Ti3C2Tx, and glycine. From first principle calculations, we presented the functionalization of glycine on the Ti3C2O2 surface, evidenced by the shared electrons between Ti and N atoms. To experimentally validate our predictions, we synthesized flexible freestanding films of Ti3C2Tx/glycine hybrids. X-ray diffraction and X-ray photoelectron spectroscopy confirmed the increased interlayer spacing and possible Ti–N bonding, respectively, which agree with our theoretical predictions. Finally, the Ti3C2Tx/glycine hybrid films exhibited an improved rate and cycling performances compared to pristine Ti3C2Tx, possibly due to better charge percolation within expanded Ti3C2Tx.

Authors:
 [1]; ORCiD logo [2];  [2]; ORCiD logo [2];  [3]; ORCiD logo [3]; ORCiD logo [2]
  1. Drexel Univ., Philadelphia, PA (United States). A.J. Drexel Nanomaterials Inst.; Huazhong Univ. of Science and Technology, Wuhan (China). School of Optical and Electronic Information
  2. Drexel Univ., Philadelphia, PA (United States). A.J. Drexel Nanomaterials Inst.
  3. Huazhong Univ. of Science and Technology, Wuhan (China). School of Optical and Electronic Information
Publication Date:
Research Org.:
Drexel Univ., Philadelphia, PA (United States); Huazhong Univ. of Science and Technology, Wuhan (China); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Chinese Scholarship Council (CSC)
OSTI Identifier:
1435210
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 6; Journal Issue: 11; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Chen, Chi, Boota, Muhammad, Urbankowski, Patrick, Anasori, Babak, Miao, Ling, Jiang, Jianjun, and Gogotsi, Yury. Effect of glycine functionalization of 2D titanium carbide (MXene) on charge storage. United States: N. p., 2018. Web. doi:10.1039/C7TA11347A.
Chen, Chi, Boota, Muhammad, Urbankowski, Patrick, Anasori, Babak, Miao, Ling, Jiang, Jianjun, & Gogotsi, Yury. Effect of glycine functionalization of 2D titanium carbide (MXene) on charge storage. United States. doi:10.1039/C7TA11347A.
Chen, Chi, Boota, Muhammad, Urbankowski, Patrick, Anasori, Babak, Miao, Ling, Jiang, Jianjun, and Gogotsi, Yury. Tue . "Effect of glycine functionalization of 2D titanium carbide (MXene) on charge storage". United States. doi:10.1039/C7TA11347A. https://www.osti.gov/servlets/purl/1435210.
@article{osti_1435210,
title = {Effect of glycine functionalization of 2D titanium carbide (MXene) on charge storage},
author = {Chen, Chi and Boota, Muhammad and Urbankowski, Patrick and Anasori, Babak and Miao, Ling and Jiang, Jianjun and Gogotsi, Yury},
abstractNote = {Restacking of two-dimensional (2D) flakes reduces the accessibility of electrolyte ions and is a problem in energy storage and other applications. Organic molecules can be used to prevent restacking and keep the interlayer space open. In this paper, we report on a combined theoretical and experimental investigation of the interaction between 2D titanium carbide (MXene), Ti3C2Tx, and glycine. From first principle calculations, we presented the functionalization of glycine on the Ti3C2O2 surface, evidenced by the shared electrons between Ti and N atoms. To experimentally validate our predictions, we synthesized flexible freestanding films of Ti3C2Tx/glycine hybrids. X-ray diffraction and X-ray photoelectron spectroscopy confirmed the increased interlayer spacing and possible Ti–N bonding, respectively, which agree with our theoretical predictions. Finally, the Ti3C2Tx/glycine hybrid films exhibited an improved rate and cycling performances compared to pristine Ti3C2Tx, possibly due to better charge percolation within expanded Ti3C2Tx.},
doi = {10.1039/C7TA11347A},
journal = {Journal of Materials Chemistry. A},
number = 11,
volume = 6,
place = {United States},
year = {2018},
month = {2}
}

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Figures / Tables:

Figure 1 Figure 1: (a) Different adsorption configurations and corresponding binding energies of glycine on the surface of Ti3C2O2 (top views of the adsorption configurations are given in Figure S1). (b) Difference of charge density for the most stable adsorption configuration, top left in (a). The blue and yellow regions indicate depletionmore » and accumulation of electrons, respectively, (c) The electronic charge density difference contour on adsorption plane.« less

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