Density functional theory calculations on single atomic catalysis: Ti-decorated Ti3C2O2 monolayer (MXene) for HCHO oxidation

doi:10.1016/S1872-2067(20)63571-9

Abstract

Abstract: Formaldehyde (HCHO) is a common indoor pollutant, long-term exposure to HCHO may harm human health. Its efficient removal at mild conditions is still challenging. The catalytic oxidation of HCHO molecules on a single atomic catalyst, Ti-decorated Ti₃C₂O₂ (Ti/Ti₃C₂O₂) monolayer, is investigated by performing the first principles calculations in this work. It demonstrates that Ti atoms can be easily well dispersed at the form of single atom on Ti₃C₂O₂ monolayer without aggregation. For HCHO catalytic oxidation, both Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms are considered. The results show that the step of HCHO dissociative adsorption on Ti/Ti₃C₂O₂ with activated O₂ can release high energy of 4.05 eV based on the ER mechanism, which can help to overcome the energy barrier (1.04 eV) of the subsequent reaction steps. The charge transfer from *OH group to CO molecule (dissociated from HCHO) not only promotes ^*OH group activation but also plays an important role in the H₂O generation along the ER mechanism. Therefore, HCHO can be oxidized easily on Ti/Ti₃C₂O₂ monolayer, this work could provide significant guidance to develop effective non-noble metal catalysts for HCHO oxidation and broaden the applications of MXene-based materials.

Key words: Formaldehyde oxidation, MXene, Ti/Ti₃C₂O₂ monolayer, Single atomic catalysts, Non-noble metal catalyst

Junhui Zhou, Guanlan Liu, Quanguo Jiang, Weina Zhao, Zhimin Ao, Taicheng An. Density functional theory calculations on single atomic catalysis: Ti-decorated Ti₃C₂O₂ monolayer (MXene) for HCHO oxidation[J]. Chinese Journal of Catalysis, 2020, 41(10): 1633-1644.

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Density functional theory calculations on single atomic catalysis: Ti-decorated Ti₃C₂O₂ monolayer (MXene) for HCHO oxidation

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