Potential of nanostructured carbon materials for iodine detection in realistic environments revealed by first-principles calculations

Abstract

In the context of effective detection of iodine species (I2, CH3I) formed in nuclear power plants and nuclear fuel reprocessing facilities, we perform a comparative study of potential sensing performance of 8-Pmmn borophene, BC3, C3N, and BC6N.

Atomic insights into the interaction of N2, CO2, NH3, NO, and NO2 gas molecules with Zn2(V, Nb, Ta)N3 ternary nitride monolayers

“…Indeed, these gases are widely present on the surfaces of layered materials and can alter their functional properties. 24–33 First-principles calculations have shown that 2D materials such as group V 2D pnictogens, 34,35 layered transition-metal dichalcogenides, 36 BCP, 37,38 β-TeO 2 monolayer, 39 and InSe-like phosphorus carbide 40 exhibit an exceptional selectivity to NO 2 molecules and are promising for application in gas sensors for nitrogen-containing gases. Another theoretical work has shown that the work function of metal-doped hexagonal boron nitride can be tuned by adsorption of NO 2 and NH 3 molecules, making metal-doped hexagonal boron nitride a promising material for monitoring these gases.…”