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Heavy-Metal Adsorption Behavior of Two-Dimensional Alkalization-Intercalated MXene by First-Principles Calculations
Abstract
The two-dimensional (2D) layered MXene (Ti 3 C 2 (OH) x F 2– x ) material can be alkalization intercalated to achieve heavy-metal ion adsorption. Herein the adsorption kinetics of heavy-metal ions and the effect of intercalated sites on adsorption have been interpreted by first-principles with density functional theory. When the coverage of the heavy-metal ion is larger than 1/9 monolayer, the two-dimensional alkalization-intercalated MXene (alk-MXene: Ti 3 C 2 (OH) 2 ) exhibits strong heavy-metal ion absorbability. The hydrogen atoms around the adsorbed heavy-metal atom are prone to form a hydrogen potential trap, maintaining charge equilibrium. In addition, the ion adsorption efficiency of alk-MXene decreases due to the occupation of the F atom but accelerates by the intercalation of Li, Na, and K atoms. More importantly, the hydroxyl site vertical to the titanium atom shows a stronger trend of removing the metal ion than other positions.
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Cites
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
Cited by
Electronic properties and applications of MXenes: a theoretical review
Khazaei, M., Ranjbar, A., Arai, M., Sasaki, T., & Yunoki, S. (2017) · Journal of Materials Chemistry C · doi:10.1039/c7tc00140a · Cited by 1,151
Hong Ng, V. M., Huang, H., Zhou, K., Lee, P. S., Que, W., Xu, J. Z., & Kong, L. B. (2017) · Journal of Materials Chemistry A · doi:10.1039/c6ta06772g · Cited by 784
Recent advance in MXenes: A promising 2D material for catalysis, sensor and chemical adsorption
Zhu, J., Ha, E., Zhao, G., Zhou, Y., Huang, D., Yue, G., Hu, L., Sun, N., Wang, Y., Lee, L. Y. S., et al. (2017) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2017.09.012 · Cited by 659
Lim, K. R. G., Handoko, A. D., Nemani, S. K., Wyatt, B., Jiang, H.-Y., Tang, J., Anasori, B., & Seh, Z. W. (2020) · ACS Nano · doi:10.1021/acsnano.0c05482 · Cited by 585
Two-Dimensional Ti3C2Tx MXene Nanosheets for Efficient Copper Removal from Water
Shahzad, A., Rasool, K., Miran, W., Nawaz, M., Jang, J., Mahmoud, K. A., & Lee, D. S. (2017) · ACS Sustainable Chemistry & Engineering · doi:10.1021/acssuschemeng.7b02695 · Cited by 478
Metadata
- Authors
- Guo, J., Peng, Q., Fu, H., Zou, G., & Zhang, Q.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-08-31
- Volume
- 119
- Issue
- 36
- Pages
- 20923-20930
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2268036952
- Cited by
- 242
- References
- 2
- FWCI
- 4.80
- Type
- journal article
- Language
- en
- Open access
- closed
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- Guo, J., Peng, Q., Fu, H., Zou, G., & Zhang, Q. (2015). Heavy-Metal Adsorption Behavior of Two-Dimensional Alkalization-Intercalated MXene by First-Principles Calculations. The Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.5b05426
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