Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle Study

Abstract

Volatile organic compounds (VOCs) are in the vapor state in the atmosphere and are considered pollutants. Density functional theory (DFT) calculations with the wb97xd exchange correlation functional and the 6-311+G(d,p) basis set are carried out to explore the potential possibility of palladium-doped single-walled carbon nanotubes (Pd/SWCNT-V), serving as the resource for detecting and/or adsorbing acetonitrile (ACN), styrene (STY), and perchloroethylene (PCE) molecules as VOCs. The suggested adsorbent in this study is discussed with structural parameters, frontier molecular orbital theory, molecular electrical potential surfaces (MEPSs), natural bond orbital (NBO) analyses, and the density of states. Furthermore, following the Bader theory of atoms in molecules (AIM), the topological properties of the electron density contributions for intermolecular interactions are analyzed. The obtained results show efficient VOC loading via a strong chemisorption process with a mean adsorption energy of −0.94, −1.27, and −0.54 eV for ACN, STY, and PCE, respectively. Our results show that the Pd/SWCNT-V can be considered a good candidate for VOC removal from the environment.

Advanced Nano-biotechnology for Chlorinated Volatile Compound Pollutants Control

“…1 that the addition of CNTs functionalized with amino groups declined the uptake of dichlorodiphenyldichloroethylene in lettuce roots from 78% to 23%. Furthermore, Yoosefian et al (2022) reported that Pd-CNTs have excellent adsorption characteristics for perchloroethene, suggesting this molecule as a potential adsorbent to detect and/or adsorb as VOCs in the atmosphere. On the other hand, graphene nanocomposites are considered other promising carbon nanomaterials for CVOCs removal.…”

Silver Nanoparticles as Antiviral and Antibacterial Agents: A Comprehensive Review of Synthesis Methods and Therapeutic Application

“…Unfortunately, a considerable amount of the literature contains limited information regarding the properties of silver nanoparticles and the impact of synthesis conditions on them. [28] Among metallic nanocomposites, [29][30][31][32][33][34][35][36][37][38] silver nanoparticles are extensively studied and considered the most commonly used commercially due to their well-known antiviral properties. [39][40][41][42] Silver nanoparticles are known for their antimicrobial properties.…”

Nitrogen–phosphorus codoped carbon nanotube sponges for detecting volatile organic compounds: experimental and DFT calculations

“…They found that VOCs are adsorbed via a strong chemisorption process promoted by strong binding energies between the VOCs and the Pd-SWCNTs demonstrating that transition metal-loaded SWCNTs can be able to adsorb VOCs. 35…”

“…They found that VOCs are adsorbedvia a strong chemisorption process promoted by strong binding energies between the VOCs and the Pd-SWCNTs demonstrating that transition metal-loaded SWCNTs can be able to adsorb VOCs. 35 Recently, we reported the fabrication of novel carbon sponge materials based on functionalized and codoped carbon nanotubes. 20 The synthesized spongy carbon materials were functionalized with oxygen species such as hydroxyls and carboxyls.…”