TP26 - Vacancy-Engineered MoS2 for Selective CO Sensing: A DFT Perspective on Intercalation
- Event
- EUROSENSORS XXXVII
2025-09-07 - 2025-09-10
Wroclaw - Band
- Poster II
- Chapter
- Bio/chemical and Environmental Sensors
- Author(s)
- D. Florjan, P. Radomski, M. J. Szary - Poznan University of Technology (Poznan, Poland)
- Pages
- 401 - 402
- DOI
- 10.5162/EUROSENSORS2025/TP26
- ISBN
- 978-3-910600-07-2
- Price
- free
Abstract
Molecular intercalation holds significant implications for utilizing 2D materials in applications like gasdetection and catalysis, yet it remains unexplored. Using density functional theory (DFT), this study investigates theintercalation of CO and CO₂ into MoS₂ and the role of sulfur vacancies. CO intercalation is unfavorable in pristineMoS₂, while CO₂ intercalation is marginally favorable at high coverages. Sulfur vacancies enable selective CO in-tercalation by incorporating CO into vacancy sites, facilitating catalytic CO-to-CO₂ conversion without affecting CO₂intercalation. This highlights the potential of defect engineering in MoS₂ for gas detection and catalytic applications.