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Open AccessArticle

Single-Atom X/g-C3N4(X = Au1, Pd1, and Ru1) Catalysts for Acetylene Hydrochlorination: A Density Functional Theory Study

1
School of Chemistry and Chemical Engineering of Shihezi University, Shihezi 832000, China
2
Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, Shihezi 832000, China
*
Author to whom correspondence should be addressed.
Catalysts 2019, 9(10), 808; https://doi.org/10.3390/catal9100808
Received: 12 September 2019 / Revised: 22 September 2019 / Accepted: 25 September 2019 / Published: 26 September 2019
(This article belongs to the Special Issue DFT and Catalysis)
The mechanisms of the single-atom X/g-C3N4(X = Au1, Pd1, and Ru1) catalysts for the acetylene hydrochlorination reaction were systematically investigated using the density functional theory (DFT) B3LYP method. The density functional dispersion correction obtained by the DFT-D3 method was taken into account. During the reaction, C2H2 and HCl were well activated and the analysis of the adsorption energy demonstrated the adsorption performance of C2H2 is better than that of HCl. The catalytic mechanisms of the three catalysts consist of one intermediate and two transition states. Moreover, our results showed that the three single-atom catalysts improve the catalytic activity of the reaction to different degrees. The calculated energy barrier declines in the order of Pd1/g-C3N4 > Ru1/g-C3N4 > Au1/g-C3N4, and the energy barrier for the Au1/g-C3N4 catalyst was only 13.66 kcal/mol, proving that single-atom Au1/g-C3N4 may be a potential catalyst for hydrochlorination of acetylene to vinyl chloride. View Full-Text
Keywords: single-atom; X/g-C3N4(X = Au1; Pd1; and Ru1) catalysts; acetylene hydrochlorination; DFT-D3; catalytic activity single-atom; X/g-C3N4(X = Au1; Pd1; and Ru1) catalysts; acetylene hydrochlorination; DFT-D3; catalytic activity
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MDPI and ACS Style

Zhou, X.; Zhu, M.; Kang, L. Single-Atom X/g-C3N4(X = Au1, Pd1, and Ru1) Catalysts for Acetylene Hydrochlorination: A Density Functional Theory Study. Catalysts 2019, 9, 808.

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