Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc, Ti, V, Cr, Fe Co, Ni, Cu, and Zn) as a highly sensitive sensor for CO gas detection in presence O and HO molecules: a computational study.

This study investigated the adsorption of CO molecules on transition metal ions (TM) porphyrins induced carbon nanocone (TM-PICNC) (TM = Sc, Ti, V, Cr, Fe Co, Ni, Cu, and Zn) using density functional theory (DFT) to determine the stabilities, energetic, structural, and electronic properties. The results showed that the CO molecule is adsorbed on TM-PICNC with adsorption energies ranging from 0.03 to -12.

Theoretical study on efficient HF gas sensing by functionalized, decorated, and doped nanocone strategy.

Hydrogen fluoride (HF) is a highly dangerous and corrosive gas that can cause severe burns and respiratory damage. The density functional theory method (DFT) used to study the interaction between the HF gas and the surface of a carbon nanocone (CNC) doped with gallium atom as a chemical sensor. The results showed that CNC wasn't a good candidate to sense the HF gas and consequently its electrical properties are changed insignificant.