Buckletronics: how compression-induced buckling affects the mechanical and electronic properties of sp-based two-dimensional materials.

We explore the mechanical and electronic response of sp-based two-dimensional materials under in-plane compression employing first principles density functional theory-based calculations. Taking two carbon-based graphynes (α-graphyne and γ-graphyne) as example systems, we show that the structures of both two-dimensional materials are susceptible to out-of-plane buckling, which emerges for modest in-plane biaxial compression (1.5-2%).

Correction: Two-dimensional nitrides as highly efficient potential candidates for CO capture and activation.

Correction for 'Two-dimensional nitrides as highly efficient potential candidates for CO capture and activation' by Raul Morales-Salvador et al., Phys. Chem.

Two-dimensional nitrides as highly efficient potential candidates for CO capture and activation.

The performance of novel two-dimensional nitrides in carbon capture and storage (CCS) is analyzed for a broad range of pressures and temperatures. Employing an integrated theoretical framework where CO2 adsorption/desorption rates on the M2N (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) surfaces are derived from transition state theory and density functional theory based calculations, the present theoretical simulations consistently predict that, depending on the particular composition, CO2 can be strongly adsorbed and even activated at temperatures above 1000 K. For practical purposes, Ti2N, Zr2N, Hf2N, V2N, Nb2N, and Ta2N are predicted as the best suited materials for CO2 activation.