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\begin{document}

\title{The catalytic performance of metal-free defected carbon catalyst towards
acetylene hydrochlorination revealed from first principle calculations}



\author[1]{Sajjad Ali}%
\author[2]{Muhammad Baber Khan}%
\author[3]{Said Alam  Khan}%
\author[4]{Noora Ms}%
\affil[1]{Southern University of Science and Technology}%
\affil[2]{government Post Graduate Jehanzeb College College}%
\affil[3]{University of Malakand}%
\affil[4]{Abdul Wali Khan University}%


\vspace{-1em}



  
  \date{May 07, 2024}


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\begin{abstract}
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.%
\end{abstract}%



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