PMID- 35957007
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220815
IS  - 2079-4991 (Print)
IS  - 2079-4991 (Electronic)
IS  - 2079-4991 (Linking)
VI  - 12
IP  - 15
DP  - 2022 Jul 27
TI  - Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting 
      and Trapping Volatile Organic Compounds: A First Principle Study.
LID - 10.3390/nano12152572 [doi]
LID - 2572
AB  - 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.
FAU - Yoosefian, Mehdi
AU  - Yoosefian M
AUID- ORCID: 0000-0003-0096-5083
AD  - Department of Chemistry, Graduate University of Advanced Technology, Kerman 
      76311, Iran.
FAU - Ayoubi, Elaheh
AU  - Ayoubi E
AD  - Department of Nanotechnology, Graduate University of Advanced Technology, Kerman 
      76311, Iran.
FAU - Atanase, Leonard Ionut
AU  - Atanase LI
AUID- ORCID: 0000-0002-3657-1492
AD  - Faculty of Medical Dentistry, Apollonia University of Iasi, 700511 Iasi, Romania.
AD  - Academy of Romanian Scientists, 050803 Bucharest, Romania.
LA  - eng
PT  - Journal Article
DEP - 20220727
PL  - Switzerland
TA  - Nanomaterials (Basel)
JT  - Nanomaterials (Basel, Switzerland)
JID - 101610216
PMC - PMC9370723
OTO - NOTNLM
OT  - acetonitrile
OT  - adsorption
OT  - palladium
OT  - perchloroethylene
OT  - single-walled carbon nanotube
OT  - styrene
COIS- The author declares no conflict of interest.
EDAT- 2022/08/13 06:00
MHDA- 2022/08/13 06:01
PMCR- 2022/07/27
CRDT- 2022/08/12 01:20
PHST- 2022/05/10 00:00 [received]
PHST- 2022/07/23 00:00 [revised]
PHST- 2022/07/23 00:00 [accepted]
PHST- 2022/08/12 01:20 [entrez]
PHST- 2022/08/13 06:00 [pubmed]
PHST- 2022/08/13 06:01 [medline]
PHST- 2022/07/27 00:00 [pmc-release]
AID - nano12152572 [pii]
AID - nanomaterials-12-02572 [pii]
AID - 10.3390/nano12152572 [doi]
PST - epublish
SO  - Nanomaterials (Basel). 2022 Jul 27;12(15):2572. doi: 10.3390/nano12152572.