Special Issue "DFT and Catalysis"

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

Deadline for manuscript submissions: 30 June 2020.

Special Issue Editor

Guest Editor
Prof. Yong-Kul Lee Website E-Mail
Advanced Catalysis Lab for Energy and Environment, Dept. of Chemical Engineering, Dankook University, Yongin 16982, Korea
Interests: heterogeneous catalyst, hydrotreating, XAFS, DFT

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

Manuscript Submission Information

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Keywords

  • DFT
  • heterogeneous catalysis
  • electrochemical catalysis
  • surface science

Published Papers (4 papers)

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Research

Open AccessArticle
First-Principles Study of Optoelectronic Properties of the Noble Metal (Ag and Pd) Doped BiOX (X = F, Cl, Br, and I) Photocatalytic System
Catalysts 2019, 9(2), 198; https://doi.org/10.3390/catal9020198 - 21 Feb 2019
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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Open AccessArticle
Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis
Catalysts 2019, 9(2), 197; https://doi.org/10.3390/catal9020197 - 21 Feb 2019
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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Open AccessArticle
Reducible Inverse CeOx-Based Catalyst as a Potential Candidate for Electroreduction
Catalysts 2019, 9(1), 22; https://doi.org/10.3390/catal9010022 - 29 Dec 2018
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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Open AccessArticle
Theoretical Study on the Mechanism of Hydrogen Donation and Transfer for Hydrogen-Donor Solvents during Direct Coal Liquefaction
Catalysts 2018, 8(12), 648; https://doi.org/10.3390/catal8120648 - 10 Dec 2018
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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