BC₆N Monolayer as a Potential VOC Adsorbent in Mitigation of Environmental Pollution: A Theoretical Perspective

Abstract

Rapid economic growth has led to severe air pollution, which poses threats to both the environment and public health. Among the major contributors to this issue are volatile organic compounds (VOCs), the abatement methods of which have received considerable attention from the research community. Recently, an adsorption technology employing two-dimensional monolayers has emerged as a promising strategy for VOC control. In the current investigation, we examined the adsorption behaviors of three prevalent VOCs, namely, acetone, benzene, and tetrachloromethane, on both pristine and Pd-doped BC 6 N monolayers. Through first-principles calculations based on density functional theory, it was revealed that pristine BC 6 N adsorbs acetone, benzene, and tetrachloromethane with modest adsorption energies of −0.003, −0.036, and −0.017 eV, respectively. These weak interactions make the adsorbate–adsorbent systems especially unstable, causing the VOCs to desorb from the pristine monolayer under increased ambient temperature or other environmental disturbances. The introduction of an interstitial Pd dopant has induced a significant improvement in the adsorption performance of the BC 6 N monolayer. Specifically, the values of adsorption energy for acetone and benzene on the Pd-doped BC 6 N monolayer experience a remarkable increase, measuring −0.745 and −1.028 eV, respectively. Moreover, the charge transfer is enhanced along with reduced adsorption distances, indicating strong chemisorption of acetone and benzene on the Pd-doped BC 6 N monolayer. Our results establish the Pd-doped BC 6 N monolayer as an efficient adsorbent for the toxic gases, particularly acetone and benzene, carrying practical implications for air quality improvement and environmental sustainability.

Covalent surface modification of single-layer graphene-like BC6N nanosheets with reactive nitrenes for selective ammonia sensing via DFT modeling

“…Precise chemical design of new materials using boron, carbon and nitrogen offers unprecedented opportunities in tailoring their properties for diverse applications [1][2][3]. Graphitized BC 6 N is a particular arrangement of these three elements combining the strength of carbon-carbon bonds with the versatility of boron and nitrogen, providing a unique platform for innovative material design [4][5][6][7]. Thanks to its unique properties, pristine, defected and metal-decorated graphitized BC 6 N nanosheets have been explored for the sensing of volatile organic compounds [8] and other gases [9,10] due to their high carrier mobility [4,6,7].…”