Rh-doped MoSe2 as a toxic gas scavenger: a first-principles study
Hao Cui1,2, Guozhi Zhang3, Xiaoxing Zhang1,3
1State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University Chongqing 400044 China xiaoxing.zhang@outlook.com.
Nanoscale Advances
|September 22, 2022
Summary
Rh-doped MoSe2 monolayers show promise as adsorbents for CO, NO, and NO2, and as a sensor for SO2. This research offers insights into transition metal doping for toxic gas management.
Area of Science:
- Materials Science
- Computational Chemistry
- Environmental Science
Background:
- Molybdenum diselenide (MoSe2) is a 2D material with potential applications in gas sensing and adsorption.
- Transition metal doping can modify the electronic and structural properties of 2D materials.
- Developing effective methods for toxic gas detection and removal is crucial.
Purpose of the Study:
- To investigate the stable configuration of Rh-doped MoSe2 (Rh-MoSe2) monolayer.
- To explore the interaction of Rh-MoSe2 with toxic gases (CO, NO, NO2, SO2).
- To assess the potential of Rh-MoSe2 as a gas sensor or adsorbent for toxic gases.
Main Methods:
- First-principles theory calculations were employed.
- Adsorption and desorption behaviors were analyzed.
- Electronic and structural properties were investigated.
Main Results:
- The most stable configuration for Rh dopant on MoSe2 was identified.
- Rh-MoSe2 exhibits strong adsorption energies for CO (-2.00 eV), NO (-2.56 eV), and NO2 (-1.88 eV), indicating suitability for storage or removal.
- Rh-MoSe2 demonstrates desirable adsorption/desorption properties for SO2, suggesting its potential as a sensor material.
Conclusions:
- Rh-MoSe2 is a promising candidate for adsorbing CO, NO, and NO2.
- Rh-MoSe2 can potentially serve as a sensing material for SO2 detection.
- This study provides insights into transition metal doping effects on MoSe2 for toxic gas applications.
