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Updated: Oct 15, 2025
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Photogeneration of N-Heterocyclic Carbenes: Application in Photoinduced Ring-Opening Metathesis Polymerization
Published on: November 29, 2018
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Charge controlled capture/release of CH4 on Nb2CTx MXene: A first-principles calculation
Xiaojing Lv1, Shujie Zhang1, Junkai Wang2
1School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, 454003, China.
Journal of Molecular Graphics & Modelling
|October 29, 2021
Summary
Methane capture is crucial for safety and clean energy. Nb2CO2 shows promise for efficiently capturing and releasing methane by adjusting its charge state, making it a potential advanced material.
Area of Science:
- Materials Science
- Computational Chemistry
- Environmental Science
Background:
- Methane (CH4) is a significant contributor to global warming and a hazard in coal mines.
- Efficient methane capture is vital for its utilization as a clean energy source.
- Advanced materials are needed for effective methane adsorption and storage.
Purpose of the Study:
- To investigate the methane adsorption properties of Nb2CTx (T=O, F, Cl, OH) using first-principles calculations.
- To identify the most effective Nb2CTx material for methane capture.
- To explore the mechanism of methane adsorption and desorption on Nb2CO2.
Main Methods:
- First-principles calculations were employed to study methane adsorption on various Nb2CTx materials.
- Binding and cohesive energies were calculated to assess material stability.
- The effect of charge state on methane adsorption on Nb2CO2 was investigated.
Main Results:
- Methane adsorption on Nb2CTx materials was generally weak, with Nb2C(OH)2 showing the best adsorption.
- Nb2CO2 exhibited the highest stability based on binding and cohesive energy calculations.
- Methane adsorption on Nb2CO2 transitioned from physical to chemical adsorption with increasing negative charge, becoming effective at charge states ≥ -2.
- Charge transfer during adsorption primarily involved the Nb atom.
Conclusions:
- Nb2CO2 demonstrates excellent stability and tunable methane adsorption/desorption capabilities by regulating its charge state.
- The material can effectively capture and release methane, indicating its potential as an advanced material for methane capture and utilization.
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