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Catalysts
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DFT and Catalysis
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DFT and Catalysis

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".

Deadline for manuscript submissions: closed (30 June 2020) | Viewed by 33609

Special Issue Editor

Prof. Dr. Yong-Kul Lee

E-Mail Website
Guest Editor
Advanced Catalysis Lab for Energy and Environment, Departent of Chemical Engineering, Dankook University, Yongin 16982, Korea
Interests: heterogeneous catalysis; design and synthesis of nanomaterials (metal chalcogenides); X-ray absorption spectroscopy (in situ XAFS measurements); DFT calculations
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Density functional theory (DFT) calculations have been a powerful research tool for decades. Particularly, the knowledge and theory obtained from DFT-based calculations have effectively refined our understanding of fundamental surface science, catalysis, and materials science. This Special Issue covers the fundamentals of DFT and related computational methods applied in surface chemistry and catalysis, especially in the field of heterogeneous and electrochemical catalysis. The Guest Editor hopes that the topics covered in this Special Issue will convey the expanding potential of density functional theory (DFT) calculations and will be of interest to those working in the field.I look forward to receiving original contributions or review papers. 

Prof. Yong-Kul Lee
Guest Editor

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Keywords

  • DFT
  • heterogeneous catalysis
  • electrochemical catalysis
  • surface science

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Published Papers (7 papers)

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Editorial

Jump to: Research

3 pages, 163 KiB  
Editorial
Density Functional Theory (DFT) Calculations and Catalysis
by Yong-Kul Lee
Catalysts 2021, 11(4), 454; https://doi.org/10.3390/catal11040454 - 1 Apr 2021
Cited by 13 | Viewed by 5625
Abstract
Catalysis plays a fundamental role in the establishment of sustainable chemical technologies that are efficient in terms of energy and atoms [...] Full article
(This article belongs to the Special Issue DFT and Catalysis)

Research

Jump to: Editorial

10 pages, 1639 KiB  
Communication
Catalytic Mechanism Comparison Between 1,2-Dichloroethane-Acetylene Exchange Reaction and Acetylene Hydrochlorination Reaction for Vinyl Chloride Production: DFT Calculations and Experiments
by Hao Xu, Baochang Man and Guohua Luo
Catalysts 2020, 10(2), 204; https://doi.org/10.3390/catal10020204 - 8 Feb 2020
Cited by 5 | Viewed by 4147
Abstract
The catalytic mechanism and activation energies of metal chlorides RuCl3, AuCl3, and BaCl2 for 1,2-dichloroethane (DCE)-acetylene exchange reaction were studied with a combination of density functional theory (DFT) calculations and experiments. Two reported reaction pathways were discussed and [...] Read more.
The catalytic mechanism and activation energies of metal chlorides RuCl3, AuCl3, and BaCl2 for 1,2-dichloroethane (DCE)-acetylene exchange reaction were studied with a combination of density functional theory (DFT) calculations and experiments. Two reported reaction pathways were discussed and acetylene-DCE complex pathway was supported through adsorption energy analysis. The formation of the second vinyl chloride monomer (VCM) was proven to be the rate-determining step, according to energy profile analysis. Activity sequence of BaCl2 > RuCl3 > AuCl3 was predicted and experimentally verified. Furthermore, reversed activity sequences of this reaction and commercialized acetylene hydrochlorination reaction were explained: the adsorption abilities of reactants are important for the former reaction, but chlorine transfer is important for the latter. Full article
(This article belongs to the Special Issue DFT and Catalysis)
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12 pages, 3323 KiB  
Article
Single-Atom X/g-C3N4(X = Au1, Pd1, and Ru1) Catalysts for Acetylene Hydrochlorination: A Density Functional Theory Study
by Xuening Zhou, Mingyuan Zhu and Lihua Kang
Catalysts 2019, 9(10), 808; https://doi.org/10.3390/catal9100808 - 26 Sep 2019
Cited by 18 | Viewed by 4959
Abstract
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue DFT and Catalysis)
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11 pages, 1770 KiB  
Article
First-Principles Study of Optoelectronic Properties of the Noble Metal (Ag and Pd) Doped BiOX (X = F, Cl, Br, and I) Photocatalytic System
by Shixiong Zhou, Tingting Shi, Zhihong Chen, Dmitri S. Kilin, Lingling Shui, Mingliang Jin, Zichuan Yi, Mingzhe Yuan, Nan Li, Xiaobao Yang, Qingguo Meng, Xin Wang and Guofu Zhou
Catalysts 2019, 9(2), 198; https://doi.org/10.3390/catal9020198 - 21 Feb 2019
Cited by 29 | Viewed by 4961
Abstract
To explore the photocatalytic performances and optoelectronic properties of pure and doped bismuth oxyhalides D-doped BiOX (D = Ag, Pd; X = F, Cl, Br, I) compounds, their atomic properties, electronic structures, and optical properties were systematically investigated using first-principles calculations. In previous [...] Read more.
To explore the photocatalytic performances and optoelectronic properties of pure and doped bismuth oxyhalides D-doped BiOX (D = Ag, Pd; X = F, Cl, Br, I) compounds, their atomic properties, electronic structures, and optical properties were systematically investigated using first-principles calculations. In previous experiments, the BiOX (X = Cl, Br) based system has been observed with enhanced visible light photocatalytic activity driven by the Ag dopant. Our calculations also show that the potential photocatalytic performance of Ag-doped BiOCl or BiOBr systems is enhanced greatly under visible light, compared with other Pd-doped BiOX (X = Cl, Br) compounds. Furthermore, it is intriguing to find that the Pd-doped BiOF compound has strong absorption over the infrared and visible light spectrum, which may offer an effective strategy for a promising full spectrum catalyst. Indicated by various Mulliken charge distributions and different impurity states in the gap when Ag or Pd was doped in the BiOX compounds, we notice that all D-doped BiOXs exhibit a p-type semiconductor, and all impurity levels originated from the D-4d state. The charge transfer, optoelectronic properties, and absorption coefficients for photocatalytic activities among D-doped BiOX photocatalysts caused by the electronegativity difference of halide elements and metal atoms will finally affect the photocatalytic activity of doped BiOX systems. Therefore, it is significant to understand the inside physical mechanism of the enhanced Ag/Pd-doped BiOX photocatalysts through density functional theory. Full article
(This article belongs to the Special Issue DFT and Catalysis)
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11 pages, 2528 KiB  
Article
Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis
by Si-Mei Fu, Yue Zhao, Jiang-Tao Liu, Wen-Sheng Liang, Gang-Sen Li, Wei Huang and Zhi-Jun Zuo
Catalysts 2019, 9(2), 197; https://doi.org/10.3390/catal9020197 - 21 Feb 2019
Cited by 2 | Viewed by 4027
Abstract
Benzoic acid (C6H5COOH) is selected as coal-based model compound with Co compounds (Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the catalyst for pyrolysis process is investigated [...] Read more.
Benzoic acid (C6H5COOH) is selected as coal-based model compound with Co compounds (Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the catalyst for pyrolysis process is investigated using density functional theory (DFT). DFT results shows that the highest energy barrier of C6H5COOH pyrolysis is in the following order: Ea(CoO) <Ea(Co3O4) <Ea(no catalyst) <Ea(Co). In general, Co3O4 catalyst accelerates C6H5COOH pyrolysis. Then, the catalytic activity further increases when Co3O4 is reduced to CoO. Finally, Co shows no activity for C6H5COOH pyrolysis due to the reduction of CoO to metallic Co. Full article
(This article belongs to the Special Issue DFT and Catalysis)
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11 pages, 3967 KiB  
Article
Reducible Inverse CeOx-Based Catalyst as a Potential Candidate for Electroreduction
by Yongli Shen and Zihui Xiao
Catalysts 2019, 9(1), 22; https://doi.org/10.3390/catal9010022 - 29 Dec 2018
Cited by 5 | Viewed by 3627
Abstract
The inverse metal oxide/metal catalyst is very suitable for electrochemical reaction due to unique catalytic properties of metal oxide with small size and good conductivity of metal. To clarify the potential applications of inverse catalyst in electrochemistry, especially for reducible oxides, an inverse [...] Read more.
The inverse metal oxide/metal catalyst is very suitable for electrochemical reaction due to unique catalytic properties of metal oxide with small size and good conductivity of metal. To clarify the potential applications of inverse catalyst in electrochemistry, especially for reducible oxides, an inverse CeOx/Ag(111) model electrocatalyst was constructed and investigated by Density Functional Theory (DFT) for CO2 electrochemical reduction. It is found that Ag atoms acting as an electron donor, can partially reduce Ce4+ to Ce3+ in the supported CeOx cluster leading to the formation of interfacial Ce3+ active sites, which could promote the adsorption and reduction of CO2. As expected, all elementary reaction involved in the CO2 electrochemical reduction are more facile on CeOx/Ag(111) than pure Ag catalyst. Besides, the generation of CH3OH and CH4 is favored on CeOx/Ag(111), whereas the formation of CO, CH2O and H2 is obviously suppressed. More importantly, the weak interaction between H2O and CeOx cluster is beneficial for the desorption of OH intermediate, which makes the regeneration of the catalyst become easier and result in a great recyclability. All those results demonstrate that CeOx/Ag(111) is a potential excellent electrochemical catalyst. Full article
(This article belongs to the Special Issue DFT and Catalysis)
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10 pages, 2290 KiB  
Article
Theoretical Study on the Mechanism of Hydrogen Donation and Transfer for Hydrogen-Donor Solvents during Direct Coal Liquefaction
by Haigang Hao, Tong Chang, Linxia Cui, Ruiqing Sun and Rui Gao
Catalysts 2018, 8(12), 648; https://doi.org/10.3390/catal8120648 - 10 Dec 2018
Cited by 25 | Viewed by 4717
Abstract
As a country that is poor in petroleum yet rich in coal, it is significant for China to develop direct coal liquefaction (DCL) technology to relieve the pressure from petroleum shortages to guarantee national energy security. To improve the efficiency of the direct [...] Read more.
As a country that is poor in petroleum yet rich in coal, it is significant for China to develop direct coal liquefaction (DCL) technology to relieve the pressure from petroleum shortages to guarantee national energy security. To improve the efficiency of the direct coal liquefaction process, scientists and researchers have made great contributions to studying and developing highly efficient hydrogen donor (H-donor) solvents. Nevertheless, the details of hydrogen donation and the transfer pathways of H-donor solvents are still unclear. The present work examined hydrogen donation and transfer pathways using a model H-donor solvent, tetralin, by density functional theory (DFT) calculation. The reaction condition and state of the solvent (gas or liquid) were considered, and the specific elementary reaction routes for hydrogen donation and transfer were calculated. In the DCL process, the dominant hydrogen donation mechanism was the concerted mechanism. The sequence of tetralin donating hydrogen atoms was α-H (C1–H) > δ-H (C4–H) > β-H (C2–H) > γ-H (C3–H). Compared to methyl, it was relatively hard for benzyl to obtain the first hydrogen atom from tetralin, while it was relatively easy to obtain the second and third hydrogen atoms from tetralin. Comparatively, it was easier for coal radicals to capture hydrogen atoms from the H-donor solvent than to obtain hydrogen atoms from hydrogen gas. Full article
(This article belongs to the Special Issue DFT and Catalysis)
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