Tuning Lewis Acidity in MXene-Supported Single-Atom Catalysts.
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| Title: | Tuning Lewis Acidity in MXene-Supported Single-Atom Catalysts. |
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| Authors: | Sun, Weiqiang1 (AUTHOR), Zhou, Tingting2 (AUTHOR), Han, Boyu2,3 (AUTHOR), Xu, Hu3,4 (AUTHOR), Wang, Junqi1,2 (AUTHOR), Yu, Bo2,4 (AUTHOR) yub@chinasrif.com |
| Source: | Nanomaterials (2079-4991). Jul2026, Vol. 16 Issue 13, p800. 11p. |
| Subjects: | Lewis acidity, MXenes, Electronic structure, Transition metal carbides, Biomass conversion, Density functional theory, Heterogeneous catalysts |
| Abstract: | Regulation of surface acidity is critical for steering reaction pathways in catalytic biomass conversion; however, the modulation of Lewis acidity in MXene-supported single-atom catalysts remains poorly understood. In this work, density functional theory calculations were performed to systematically investigate how surface terminations coupled with metal identity govern the Lewis acidity of single-atom sites on Ti3C2-based MXenes. Two representative terminations (-O and -OH) were considered, and various metal atoms were anchored to construct single-atom catalysts. Formation energies were evaluated to assess thermodynamic stability, while NH3 adsorption energies were employed as a descriptor for Lewis acidity. The results reveal a pronounced termination-dependent modulation of acidity. Specifically, -OH termination disfavors single-atom stabilization, whereas -O termination ensures strong anchoring. Electronic structure analysis indicates that enhanced acidity originates from termination-induced electronic polarization and charge redistribution. This work establishes a structure–termination–acidity relationship and provides theoretical guidance for the rational design of MXene-based catalysts with tunable acidity. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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