Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation
Raul Morales-Salvador1, Ángel Morales-García, Francesc Viñes
1Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/ Martí i Franquès 1, 08028 Barcelona, Spain. francesc.illas@ub.edu.
Physical Chemistry Chemical Physics : PCCP
|June 14, 2018
Summary
Novel two-dimensional nitrides show promise for carbon capture. Specific materials like Ti2N and Zr2N can strongly adsorb and activate carbon dioxide (CO2) even at high temperatures.
Area of Science:
- Materials Science
- Chemical Engineering
- Environmental Science
Background:
- Carbon capture and storage (CCS) is crucial for mitigating climate change.
- Novel materials are needed to improve the efficiency and cost-effectiveness of CCS.
Purpose of the Study:
- To analyze the performance of two-dimensional nitrides for CO2 capture.
- To identify specific nitride compositions suitable for CO2 adsorption and activation.
Main Methods:
- Utilized an integrated theoretical framework combining transition state theory and density functional theory.
- Simulated CO2 adsorption/desorption rates on M2N (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) surfaces across various pressures and temperatures.
Main Results:
- Predicted strong CO2 adsorption and activation on M2N surfaces at temperatures exceeding 1000 K.
- Identified Ti2N, Zr2N, Hf2N, V2N, Nb2N, and Ta2N as optimal materials for CO2 activation.
- Estimated CO2 uptake ranging from 2.32-7.96 mol CO2 kg-1, indicating significant potential for CO2 abatement.
Conclusions:
- Two-dimensional nitrides demonstrate considerable potential for effective carbon capture and storage.
- The identified nitride materials offer promising solutions for industrial CO2 abatement strategies.
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