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The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first principle calculations
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  • Sajjad Ali,
  • Muhammad Baber Khan,
  • Said Alam Khan,
  • Noora Ms
Sajjad Ali
Southern University of Science and Technology
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Muhammad Baber Khan
government Post Graduate Jehanzeb College College
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Said Alam Khan
University of Malakand
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Noora Ms
Abdul Wali Khan University
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The defected carbon materials as a metal-free catalyst shown superior stability and catalytic performance in the acetylene hydrochlorination reaction. Through DFT calculation, for the first time several different defected configurations comprising mono, di-vacancies, and Stone Wales defect on single-walled carbon nanotubes (SWCNTs) have been used as a direct catalyst for acetylene hydrochlorination reaction. These defective sites on SWCNTs are the most active site for acetylene hydrochlorination reaction compared to pristine SWCNT. The different configuration of defects have different electronic structure, which specify that mono-vacancy defect, have more states adjecent to the Fermi level. The reactant acetylene (C2H2) adsorbed strongly than hydrogen chloride (HCl) and expected to be the initial step of the reaction Acetylene adsorbed strongly at mono-vacancy defected SWCNT compared to other investigated defects. The reaction pathways analysis revealed that mono- and di-vacancy defected SWCNT has a minimum energy barriers and shows extraordinary performance towards acetylene hydrochlorination. This work suggests the potential of metal-free defected carbon to catalyze acetylene hydrochlorination and provide a solid base for future developments in acetylene hydrochlorination.

Peer review status:Published

28 May 2020Submitted to International Journal of Quantum Chemistry
29 May 2020Submission Checks Completed
29 May 2020Assigned to Editor
10 Jun 2020Reviewer(s) Assigned
26 Jun 2020Review(s) Completed, Editorial Evaluation Pending
26 Jun 2020Editorial Decision: Revise Major
03 Jul 20201st Revision Received
03 Jul 2020Submission Checks Completed
03 Jul 2020Assigned to Editor
17 Jul 2020Reviewer(s) Assigned
17 Jul 2020Review(s) Completed, Editorial Evaluation Pending
17 Jul 2020Editorial Decision: Accept
26 Aug 2020Published in International Journal of Quantum Chemistry. 10.1002/qua.26418