Ca-Embedded CN: an efficient adsorbent for CO capture.

Carbon dioxide as a greenhouse gas causes severe impacts on the environment, whereas it is also a necessary chemical feedstock that can be converted into carbon-based fuels via electrochemical reduction. To efficiently and reversibly capture CO, it is important to find novel materials for a good balance between adsorption and desorption. In this study, we performed first-principles calculations and grand canonical Monte Carlo (GCMC) simulations, to systematically study metal-embedded carbon nitride (CN) nanosheets for CO capture.

Boron-substituted graphyne as a versatile material with high storage capacities of Li and H2: a multiscale theoretical study.

Based on density functional theory (DFT), first-principles molecular dynamics (MD), and the grand canonical ensemble Monte Carlo (GCMC) method, we investigated the boron substitution in aromatic rings of graphyne in terms of geometric and electronic structures as well as its bifunctional application including Li and H2 storage. The calculated binding energies of B-doped graphyne (BG) are significantly enhanced at two adsorptive sites compared to pristine graphyne, leading to high lithiation potentials of 2.7 V in 6Li@1BG, and even higher with 3.