Density functional theory-based screening of Ti 4 C 3 O 2 -loaded single atoms for efficient selective catalytic oxidation of formaldehyde.

Indoor formaldehyde (HCHO) pollution poses a major risk to human health. Low-temperature catalytic oxidation is an effective method for HCHO removal. The high activity and selectivity of single atomic catalysts provide a possibility for the development of efficient non-precious metal catalysts. In this study, the most stable single-atom catalyst Ti-Ti ₄ C ₃ O ₂ was screened by density functional theory among many single atomic catalysts with two-dimensional (2D) monolayer Ti ₄ C ₃ O ₂ as the support. The computational results show that Ti-Ti ₄ C ₃ O ₂ is highly selective to HCHO and O ₂ in complex environments. The HCHO oxidation reaction pathways are proposed based on the Eley-Rideal (E-R) and Langmuir-Hinshelwood (L-H) mechanisms. According to the reaction energy and energy span models, the E-R mechanism has a lower maximum energy barrier and higher catalytic efficiency than the L-H mechanism. In addition, the stability of the Ti-Ti ₄ C ₃ O ₂ structure and active center was verified by diffusion energy barrier and ab initio molecular dynamics simulations. The above results indicate that Ti-Ti ₄ C ₃ O ₂ is a promising non-precious metal catalyst. The present study provides detailed theoretical insights into the catalytic oxidation of HCHO by Ti-Ti ₄ C ₃ O ₂ , as well as an idea for the development of efficient non-precious metal catalysts based on 2D materials.
Competing Interests: Declaration of competing interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Cheng Zhang reports financial support was provided by National Natural Science Foundation of China. Cheng Zhang reports a relationship with Huazhong University of Science and Technology that includes: non-financial support. nothing If there are other authors, they declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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