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Royal Society of Chemistry, Journal of Materials Chemistry A: materials for energy and sustainability, 13(4), p. 4871-4876, 2016

DOI: 10.1039/c6ta00554c

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A Ti-anchored Ti2CO2monolayer (MXene) as a single-atom catalyst for CO oxidation

Journal article published in 2016 by Xu Zhang, Jincheng Lei, Dihua Wu, Xudong Zhao, Yu Jing, Zhen Zhou ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

First-principles computations were performed to investigate the catalytic oxidation of CO on Ti-anchored Ti2CO2 monolayer, a typical MXene. Ti2CO2 monolayer could prevent the formation of Ti clusters. Both Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms were considered, and the results manifest that Ti-anchored Ti2CO2 monolayer exhibits very high activity even comparable to many noble metal catalysts for low-temperature CO oxidation. This work contributes to design more effective and nonprecious-metal single-atom catalysts and widen the applications of MXene-based materials.