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State of the Art in Catalysis: From Computational Chemistry to Sustainability

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".

Deadline for manuscript submissions: closed (30 November 2022) | Viewed by 7326

Special Issue Editor

Dr. Albert Poater

E-Mail Website
Guest Editor
Institute of Computational Chemistry and Catalysis (IQCC), Universitat de Girona, Campus de Montilivi sn, 17071 Girona, Spain
Interests: multicatalysis; hydrogenation; green Chemistry; DFT calculations; organometallic chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue aims to be a compendium of the theory and applications of the broad world of catalysis, including recent efforts that include sustainability and/or computational chemistry. Catalysis is an important actor in most processes in industry, but it must be focused on sustainability to reduce economic as well as environmental costs. There is a key addition, which is to mix computational chemistry with catalysis. Calculations have gone from being a complement to experiments to becoming as important as experiments, but predictive catalysis will guide computational chemistry as an indispensable advance in the future of chemistry, allowing for greener chemistry. This Special Issue aims to be a compendium of solutions in catalysis, moving from inorganic chemistry and organometallics to organic chemistry, but also with special emphasis on sustainable chemistry, especially if it is possible through the vision of computational chemistry to reduce experimental waste in experiments. This broad field of catalysis moves transversely from homogeneous to heterogeneous studies.

Dr. Albert Poater
Guest Editor

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Keywords

  • DFT calculations
  • molecular dynamics
  • reaction mechanism
  • predictive catalysis
  • reactivity index
  • conceptual DFT
  • modelization
  • heterogeneous catalysis
  • homogeneous catalysis

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Published Papers (3 papers)

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Research

20 pages, 53897 KiB  
Article
Substituent Effects of the Nitrogen Heterocycle on Indole and Quinoline HDN Performance: A Combination of Experiments and Theoretical Study
by Shujiao Jiang, Sijia Ding, Yasong Zhou, Shenghua Yuan, Xinguo Geng and Zhengkai Cao
Int. J. Mol. Sci. 2023, 24(3), 3044; https://doi.org/10.3390/ijms24033044 - 3 Feb 2023
Cited by 1 | Viewed by 1925
Abstract
Hydrodenitrogenation (HDN) experiments and density functional theory (DFT) calculations were combined herein to study the substituent effects of the nitrogen heterocycle on the HDN behaviors of indole and quinoline. Indole (IND), 2-methyl-indole (2-M-IND), 3-methyl-indole (3-M-IND), quinoline (QL), 2-methyl-quinoline (2-M-QL) and 3-methyl-quinoline (3-M-QL) were [...] Read more.
Hydrodenitrogenation (HDN) experiments and density functional theory (DFT) calculations were combined herein to study the substituent effects of the nitrogen heterocycle on the HDN behaviors of indole and quinoline. Indole (IND), 2-methyl-indole (2-M-IND), 3-methyl-indole (3-M-IND), quinoline (QL), 2-methyl-quinoline (2-M-QL) and 3-methyl-quinoline (3-M-QL) were used as the HDN reactant on the NiMo/γ-Al2O3 catalyst. Some key elementary reactions in the HDN process of these nitrogen compounds on the Ni-Mo-S active nanocluster were calculated. The notable difference between IND and QL in the HDN is that dihydro-indole (DHI) can directly convert to O-ethyl aniline via the C–N bond cleavage, whereas tetrahydro-quinoline (THQ) can only break the C–N single bond via the full hydrogenation saturation of the aromatic ring. The reason for this is that the –NH and C=C groups of DHI can be coplanar and well adsorbed on the Ni-Mo-edge simultaneously during the C–N bond cleavage. In comparison, those of THQ cannot stably simultaneously adsorb on the Ni-Mo-edge because of the non-coplanarity. Whenever the methyl group locates on the α-C or the β-C atom of indole, the hydrogenation ability of the nitrogen heterocycle will be evidently weakened because the methyl group increases the space requirement of the sp3 carbon, and the impaction of the C=C groups on the Ni-S-edge cannot provide enough space. When the methyl groups are located on the α-C of quinoline, the self-HDN behavior of 2-M-QL is similar to quinoline, whereas the competitive HDN ability of 2-M-QL in the homologs is evidently weakened because the methyl group on the α-C hinders the contact between the N atom of 2-M-QL and the exposed metal atom of the coordinatively unsaturated active sites (CUS). When the methyl group locates on the β-C of quinoline, the C–N bond cleavage of 3-methyl-quinoline becomes more difficult because the methyl group on the β-C increases the steric hindrance of the C=C group. However, the competitive HDN ability of 3-M-QL is not evidently influenced because the methyl group on the β-C does not evidently hinder the adsorption of 3-M-QL on the active sites. Full article
(This article belongs to the Special Issue State of the Art in Catalysis: From Computational Chemistry to Sustainability)
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12 pages, 3219 KiB  
Article
Structural and Electronic Effects at the Interface between Transition Metal Dichalcogenide Monolayers (MoS2, WSe2, and Their Lateral Heterojunctions) and Liquid Water
by Zhen Cao, Moussab Harb, Sergey M. Kozlov and Luigi Cavallo
Int. J. Mol. Sci. 2022, 23(19), 11926; https://doi.org/10.3390/ijms231911926 - 7 Oct 2022
Viewed by 2370
Abstract
Transition metal dichalcogenides (TMDCs) can be used as optical energy conversion materials to catalyze the water splitting reaction. A good catalytical performance requires: (i) well-matched semiconductor bandgaps and water redox potential for fluent energy transfer; and (ii) optimal orientation of the water molecules [...] Read more.
Transition metal dichalcogenides (TMDCs) can be used as optical energy conversion materials to catalyze the water splitting reaction. A good catalytical performance requires: (i) well-matched semiconductor bandgaps and water redox potential for fluent energy transfer; and (ii) optimal orientation of the water molecules at the interface for kinetically fast chemical reactions. Interactions at the solid–liquid interface can have an important impact on these two factors; most theoretical studies have employed semiconductor-in-vacuum models. In this work, we explored the interface formed by liquid water and different types of TMDCs monolayers (MoS2, WSe2, and their lateral heterojunctions), using a combined molecular dynamics (MD) and density functional theory (DFT) approach. The strong interactions between water and these semiconductors confined the adsorbed water layer presenting structural patterns, with the water molecules well connected to the bulk water through the hydrogen bonding network. Structural fluctuations in the metal chalcogenide bonds during the MD simulations resulted in a 0.2 eV reduction of the band gap of the TMDCs. The results suggest that when designing new TMDC semiconductors, both the surface hydrophobicity and the variation of the bandgaps originating from the water-semiconductor interface, need to be considered. Full article
(This article belongs to the Special Issue State of the Art in Catalysis: From Computational Chemistry to Sustainability)
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12 pages, 3187 KiB  
Article
Enhanced Hydrogen Evolution Reactivity of T’-Phase Tungsten Dichalcogenides (WS2, WSe2, and WTe2) Materials: A DFT Study
by Haihua Huang, Guowei Hu, Chengchao Hu and Xiaofeng Fan
Int. J. Mol. Sci. 2022, 23(19), 11727; https://doi.org/10.3390/ijms231911727 - 3 Oct 2022
Cited by 9 | Viewed by 2166
Abstract
The hydrogen evolution reaction (HER) plays a crucial role in hydrogen gas production. Layers of transition-metal dichalcogenides (TMDs) possess adjustable electronic structures, and TMDs with H-phase structures have been proposed as substitute HER catalysts. Nonetheless, there are few systematic theoretical analyses of the [...] Read more.
The hydrogen evolution reaction (HER) plays a crucial role in hydrogen gas production. Layers of transition-metal dichalcogenides (TMDs) possess adjustable electronic structures, and TMDs with H-phase structures have been proposed as substitute HER catalysts. Nonetheless, there are few systematic theoretical analyses of the HER catalytic properties of TMDs with T’-phase structures. Using a DFT calculation, we investigated the electrocatalytic properties of W-based dichalcogenides (WS2, WSe2, and WTe2) through defect engineering. It was found that the interaction of H atoms with the basal plane can be tuned using non-metallic atomic doping, especially with P, thereby enhancing catalytic activity. Furthermore, the computation results demonstrated that high P-doping concentrations can enhance the number of active sites and exhibit a suitable ΔGH*. Full article
(This article belongs to the Special Issue State of the Art in Catalysis: From Computational Chemistry to Sustainability)
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