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Designing of Efficient Bifunctional ORR/OER Pt Single-Atom Catalysts Based on O‑Terminated MXenes by First-Principles Calculations
MXenes have been used as substrate materials for single-atom catalysts (SACs) due to their unique two-dimensional (2D) structure, high surface area, and high electronic conductivity. Oxygen is the primary terminating group of MXenes; however, all of the reported Pt SACs till now are fabricated with...
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Published in: | ACS applied materials & interfaces 2021-11, Vol.13 (44), p.52508-52518 |
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Main Authors: | , , , , , , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | MXenes have been used as substrate materials for single-atom catalysts (SACs) due to their unique two-dimensional (2D) structure, high surface area, and high electronic conductivity. Oxygen is the primary terminating group of MXenes; however, all of the reported Pt SACs till now are fabricated with F-terminated MXenes. According to the first-principles calculations of this work, the failure of using O-terminated MXenes as substrates is due to the low charge density around Pt and C, which weakens the catalytic activity of Pt. By adjusting the electronic structure of M2C using a second submetal with a lower work function than M, 18 potential bifunctional Pt SACs are constructed based on O-terminated bimetal MXenes. After further consideration of some important practical application factors such as overpotential, solvation effect, and reaction barriers, only four of them, i.e., Cr2Nb2C3O2-VO-Pt, Cr2Ta2C3O2-VO-Pt, Cr2NbC2O2-VO-Pt, and Cr2TaC2O2-VO-Pt, are screened as bifunctional oxygen reduction reaction/oxygen evolution reaction (ORR/OER) catalysts. All of these screened SACs are originated from Cr-based MXenes, implying the significance of Cr-based MXenes in designing bifunctional Pt SACs. |
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ISSN: | 1944-8244 1944-8252 |
DOI: | 10.1021/acsami.1c12893 |