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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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.