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Research Article
Hossein Farrokhpour
Chemistry Department-Isfahan University of Technology
Corresponding Author
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In this work, the hydrogenation of acetylene on the Pd2/g-C3N4 catalyst is investigated by the Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) calculations. The Pre-reactant (R), transition states (TSs), and the intermediates (IMs), involved in the hydrogenation process, are characterized from the point of view of energy and structure. The calculated energy barrier for the hydrogen transfer to the acetylene and ethylene are 6.77 and 12.28 kcal/mol, respectively which shows that the Pd2/g-C3N4 catalyst has good selectivity for the conversion of acetylene to ethylene rather than ethane. Comparing the values of these energy barriers with those of the hydrogenation of acetylene on the Pd/g-C3N4 catalyst (21.53 and 38.88 kcal/mol, respectively) shows that the increase in the number of the Pd atoms decreases the energy barriers of the hydrogenation reaction and increases the selectivity of the catalyst for the ethylene production.
Keywords
Acetylene, Hydrogenation, Pd cluster, g-C3N4, Selectivity, Ethylene
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View the published article at Structural Chemistry.
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See the published version of this preprint at Structural Chemistry.
This is a preprint, a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Learn more about In Review
Research Article
Hossein Farrokhpour
Chemistry Department-Isfahan University of Technology
Corresponding Author
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
Peer Review Timeline
CURRENT STATUS: Published
View the published article at Structural Chemistry.
Version 1
Posted 10 Mar, 2021
No community comments so far
Reviewers invited
Invitations sent on 03 Mar, 2021
Editor assigned
On 02 Mar, 2021
First submitted
On 19 Feb, 2021
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
Subject Areas
General Biochemistry
License:
This work is licensed under a CC BY 4.0 License. Read Full License
View the published article at Structural Chemistry.
In this work, the hydrogenation of acetylene on the Pd2/g-C3N4 catalyst is investigated by the Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) calculations. The Pre-reactant (R), transition states (TSs), and the intermediates (IMs), involved in the hydrogenation process, are characterized from the point of view of energy and structure. The calculated energy barrier for the hydrogen transfer to the acetylene and ethylene are 6.77 and 12.28 kcal/mol, respectively which shows that the Pd2/g-C3N4 catalyst has good selectivity for the conversion of acetylene to ethylene rather than ethane. Comparing the values of these energy barriers with those of the hydrogenation of acetylene on the Pd/g-C3N4 catalyst (21.53 and 38.88 kcal/mol, respectively) shows that the increase in the number of the Pd atoms decreases the energy barriers of the hydrogenation reaction and increases the selectivity of the catalyst for the ethylene production.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
This is a list of supplementary files associated with this preprint. Click to download.
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