A Ti-anchored Ti2CO2 monolayer (MXene) as a single-atom catalyst for CO oxidation

作者：Zhang, Xu; Lei, Jincheng; Wu, Dihua; Zhao, Xudong; Jing, Yu; Zhou, Zhen^*

来源：Journal of Materials Chemistry A, 2016, 4(13): 4871-4876.

DOI：10.1039/c6ta00554c

• DENSITY-FUNCTIONAL THEORY
• GOLD-BASED CATALYSTS
• GRAPHENE OXIDE
• AU
• NANOCLUSTERS
• EXFOLIATION
• REACTIVITY
• ALGORITHM
• CLUSTERS
• ORIGIN

First-principles computations were performed to investigate the catalytic oxidation of CO on a Ti-anchored Ti2CO2 monolayer, a typical MXene. The 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 the Ti-anchored Ti2CO2 monolayer exhibits very high activity even comparable to many noble metal catalysts for low-temperature CO oxidation. This work contributes to designing more effective and nonprecious-metal single-atom catalysts and widening the applications of MXene-based materials.

• 出版日期2016
• 单位南开大学