Density functional theory investigation on selective adsorption of VOCs on borophene

In the field of volatile organic compounds (VOCs) pollution control, adsorption is one of the major control methods, and effective adsorbents are desired in this technology. In this work, the density functional theory (DFT) calculations are employed to investigate the adsorption of typical VOCs molecules on the two-dimensional material borophenes. The results demonstrate that both structure of chi(3) and beta(12) borophene can chemically adsorb ethylene and formaldehyde with forming chemical bonds and releasing large energy. However, other VOCs, including ethane, methanol, formic acid, methyl chloride, benzene and toluene, are physically adsorbed with weak interaction. The analysis of density of states (DOS) reveals that the chemical adsorption changes the conductivity of borophenes, while the physical adsorption has no distinct effect on the conductivity. Therefore, both chi(3) and beta(12) borophene are appropriate adsorbents for selective adsorption of ethylene and formaldehyde, and they also have potential in gas sensor applications due to the obvious conductivity change during the adsorption. (C) 2021 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.

Automated summary

The study investigated the adsorption of VOCs molecules on borophenes using DFT calculations, finding that borophenes can chemically adsorb ethylene and formaldehyde, while physically adsorbing other VOCs. Chemical adsorption changes the conductivity of borophenes, making them suitable for selective adsorption of ethylene and formaldehyde.