scholarly journals CO2 abatement using two-dimensional MXene carbides

2018 ◽  
Vol 6 (8) ◽  
pp. 3381-3385 ◽  
Author(s):  
Ángel Morales-García ◽  
Adrián Fernández-Fernández ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Carbon Capture ◽  
Density Functional ◽  
Carbon Capture And Storage ◽  
Two Dimensional ◽  
And Storage

Density functional simulations of CO2 adsorption an desorption rates as a function of CO2 pressure and temperature reveal that two-dimensional MXene materials of M2C formula (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) are able to adsorb, store, and activate CO2 molecules, with promising applications in carbon capture and storage strategies.

scholarly journals First-principles study of carbon capture and storage properties of porous MnO2 octahedral molecular sieve OMS-5

2019 ◽  
Vol 34 (1) ◽  
pp. 13-20
Author(s):  
Matthew Lawson ◽  
Jarod Horn ◽  
Winnie Wong-Ng ◽  
Laura Espinal ◽  
Saul H. Lapidus ◽  
...  
Keyword(s):  
Molecular Sieve ◽  
Carbon Capture ◽  
Density Functional ◽  
Carbon Capture And Storage ◽  
Material Design ◽  
Electronic Density ◽  
Charge Densities ◽  
Initial Stage ◽  
Individual Contributions ◽  
And Storage

Based on the experimentally determined framework structure of porous MnO2 octahedral molecular sieve (OMS)-5, we used density functional theory-based calculations to evaluate the effect of Na+ cation on pore dimensionality and structural stability, and the interaction between CO2 and OMS-5. We quantified the formation energy of one CO2/unit tunnel and two CO2/unit tunnel, and projected the electronic density of states on the OMS-5 framework, CO2 molecules, and Na+ cations to reveal their individual contributions and bonding nature. Partial charge densities were also calculated to investigate CO2 adsorption behavior in the OMS-5. Our studies predict the initial stage and driving force for the adsorption of CO2 in the OMS-5, guiding the OMS material design for carbon capture and storage applications.

scholarly journals Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation

2018 ◽  
Vol 20 (25) ◽  
pp. 17117-17124 ◽  
Author(s):  
Raul Morales-Salvador ◽  
Ángel Morales-García ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Co2 Capture ◽  
Carbon Capture ◽  
Carbon Capture And Storage ◽  
Two Dimensional ◽  
Highly Efficient ◽  
And Storage

The performance of novel two-dimensional nitrides in carbon capture and storage (CCS) is analyzed for a broad range of pressures and temperatures.

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