Experimental, RSM modelling, and DFT simulation of CO adsorption on Modified activated carbon with LiOH.

This research investigates the enhancement of CO adsorption capacity through the use of modified activated carbon (AC) with LiOH, focusing on operational conditions and adsorbent properties. Response Surface Methodology (RSM) is employed to optimize process parameters for maximizing CO adsorption capacity. The study considers temperature, pressure, LiOH concentration for modification, and adsorbent weight as independent variables across five levels.

Lithium hydroxide as a high capacity adsorbent for CO capture: experimental, modeling and DFT simulation.

In this work, the potential of monohydrate Lithium hydroxide (LiOH) as a high capacity adsorbent for CO capture was investigated experimentally and theoretically. The effects of operating parameters, including temperature, pressure, LiOH particle size and LiOH loading, on the CO capture in a fixed-bed reactor have been experimentally explored using response surface methodology (RSM) based on central composite design. The optimum conditions obtained by the RSM for temperature, pressure, mesh and maximum adsorption capacity were calculated as 333 K, 4.

Carbon nanotubes and nanobelts as potential materials for biosensor.

We investigate the electronic response of single-walled carbon nanotubes (SWCNTs) and a carbon nanobelt (CNB) to N-linked and O-linked SARS-CoV-2 spike glycoproteins, using ab initio quantum mechanical approach. The CNTs are selected from three zigzag, armchair, and chiral groups. We examine the effect of carbon nanotube (CNT) chirality on the interaction between CNTs and glycoproteins.

Predicting the new carbon nanocages, fullerynes: a DFT study.

In this study, based on density functional theory, we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of CH, and the structures derived from fulleranes.

Sila-fulleranes: promising chemically active fullerene analogs.

Density-functional theory (DFT) was applied to investigate the geometry and electronic properties of bare Si60 and H-terminated Si-fullerene. DFT predicts outward sites on a bare Si60 cage. By using π-orbital axis analysis (POAV), it is shown that these sites result from a strong tendency of silicon atoms to form sp(3) hybridization bonds.